2-[2-(hexadecanoylamino)ethoxy]ethyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-12-aminocarbonyl-18-[3-[bis(azanyl)methylideneamino]propyl]-15-(1H-indol-3-ylmethyl)-25-oxidanyl-2,6,14,17,20,23-hexakis(oxidanylidene)-21-(phenylmethyl)-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]ethanoate

Systemtic Name: 2-[2-(hexadecanoylamino)ethoxy]ethyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-12-aminocarbonyl-18-[3-[bis(azanyl)methylideneamino]propyl]-15-(1H-indol-3-ylmethyl)-25-oxidanyl-2,6,14,17,20,23-hexakis(oxidanylidene)-21-(phenylmethyl)-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]ethanoate Openeye Name: 2-[2-(hexadecanoylamino)ethoxy]ethyl 2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-(3-guanidinopropyl)-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]acetate CAS Name: 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-21-(phenylmethyl)-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetic acid 2-[2-(1-oxohexadecylamino)ethoxy]ethyl ester IUPAC Name: 2-[2-(hexadecanoylamino)ethoxy]ethyl 2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]acetate Traditional Name: 2-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-(3-guanidinopropyl)-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaketo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]carbamoyl]pentyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidino-butyl]amino]acetic acid 2-(2-palmitamidoethoxy)ethyl ester Formula: C79H127N19O16 MolecularWeight: 1598.97138

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NCCOCCOC(=O)CNC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCC)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2C(CCN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)NCCOCCOC(=O)CN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2[C@H](CCN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N

InChI

InChI=1S/C79H127N19O16/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-35-65(101)86-42-44-113-45-46-114-67(103)50-90-57(33-25-40-87-78(81)82)70(105)97-63(51-99)75(110)93-58(30-6-4-2)71(106)94-60-36-37-66(102)85-39-24-23-32-56(69(80)104)91-74(109)62(48-53-49-89-55-31-22-21-29-54(53)55)95-72(107)59(34-26-41-88-79(83)84)92-73(108)61(47-52-27-18-17-19-28-52)96-76(111)68-64(100)38-43-98(68)77(60)112/h17-19,21-22,27-29,31,49,56-64,68,89-90,99-100H,3-16,20,23-26,30,32-48,50-51H2,1-2H3,(H2,80,104)(H,85,102)(H,86,101)(H,91,109)(H,92,108)(H,93,110)(H,94,106)(H,95,107)(H,96,111)(H,97,105)(H4,81,82,87)(H4,83,84,88)/t56-,57-,58-,59-,60-,61+,62-,63-,64-,68-/m0/s1