(phenylmethyl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoate

Systemtic Name: (phenylmethyl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoate Openeye Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(benzyloxycarbonylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoate CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-1-oxo-2-(phenylmethoxycarbonylamino)hexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxypropanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoate Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(benzyloxycarbonylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propionic acid benzyl ester Formula: C39H52N8O9 MolecularWeight: 776.87838

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CCCCN)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C39H52N8O9/c40-20-8-7-14-31(47-39(54)56-25-28-12-5-2-6-13-28)35(51)45-32(22-26-16-18-29(49)19-17-26)36(52)44-30(15-9-21-43-38(41)42)34(50)46-33(23-48)37(53)55-24-27-10-3-1-4-11-27/h1-6,10-13,16-19,30-33,48-49H,7-9,14-15,20-25,40H2,(H,44,52)(H,45,51)(H,46,50)(H,47,54)(H4,41,42,43)/t30-,31-,32-,33-/m0/s1