(2S)-2-(2-acetamidoethanoylamino)-N-[(2R,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]pentanediamide

Systemtic Name: (2S)-2-(2-acetamidoethanoylamino)-N-[(2R,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]pentanediamide Openeye Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[(1R,2S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1R)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]pentanediamide CAS Name: (2S)-2-[(2-acetamido-1-oxoethyl)amino]-N-[(2R,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[[(2R)-1-amino-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[(2R,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide Traditional Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[(1R,2S)-1-[[(1S)-2-[[(1S)-1-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1R)-2-amino-2-keto-1-methyl-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]glutaramide Formula: C49H80N14O12 MolecularWeight: 1057.2461

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)C

InChI

InChI=1S/C49H80N14O12/c1-8-13-32(42(69)61-39(26(4)9-2)46(73)59-34(14-11-22-54-49(52)53)48(75)63-23-12-15-36(63)45(72)56-28(6)41(51)68)58-44(71)35(24-30-16-18-31(65)19-17-30)60-47(74)40(27(5)10-3)62-43(70)33(20-21-37(50)66)57-38(67)25-55-29(7)64/h16-19,26-28,32-36,39-40,65H,8-15,20-25H2,1-7H3,(H2,50,66)(H2,51,68)(H,55,64)(H,56,72)(H,57,67)(H,58,71)(H,59,73)(H,60,74)(H,61,69)(H,62,70)(H4,52,53,54)/t26-,27-,28+,32-,33-,34-,35-,36-,39-,40+/m0/s1