(2S)-N-[(2S)-4-azanyl-1-[[(2S)-6-azanyl-1-[(2S)-2-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide

Systemtic Name: (2S)-N-[(2S)-4-azanyl-1-[[(2S)-6-azanyl-1-[(2S)-2-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide Openeye Name: (2S)-N-[(1S)-3-amino-1-[[(1S)-5-amino-1-[(2S)-2-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]carbamoyl]-3-oxo-propyl]-2-[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoyl]amino]-3-phenyl-propanoyl]amino]pentanediamide CAS Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[[3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]pentanediamide IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide Traditional Name: (2S)-N-[(1S)-3-amino-1-[[(1S)-5-amino-1-[(2S)-2-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]pentyl]carbamoyl]-3-keto-propyl]-2-[[(2S)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]-3-p-phenetyl-propanoyl]amino]-3-phenyl-propanoyl]amino]glutaramide Formula: C55H78N14O12 MolecularWeight: 1127.29442

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)CCC4=CC=C(C=C4)O

Isomeric SMILES

CCOC1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)CCC4=CC=C(C=C4)O

InChI

InChI=1S/C55H78N14O12/c1-2-81-37-22-17-35(18-23-37)31-41(63-47(73)26-19-33-15-20-36(70)21-16-33)50(76)67-42(30-34-10-4-3-5-11-34)51(77)65-39(24-25-45(57)71)49(75)68-43(32-46(58)72)52(78)66-40(12-6-7-27-56)54(80)69-29-9-14-44(69)53(79)64-38(48(59)74)13-8-28-62-55(60)61/h3-5,10-11,15-18,20-23,38-44,70H,2,6-9,12-14,19,24-32,56H2,1H3,(H2,57,71)(H2,58,72)(H2,59,74)(H,63,73)(H,64,79)(H,65,77)(H,66,78)(H,67,76)(H,68,75)(H4,60,61,62)/t38-,39-,40-,41+,42-,43-,44-/m0/s1