methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate

C40H38N4O8S2 — CID 19424231

About methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate

methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate (PubChem CID 19424231) has the molecular formula C40H38N4O8S2 and a molecular weight of 766.90 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate
• PubChem CID: 19424231
• Molecular Formula: C40H38N4O8S2
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.21
• IUPAC Name: methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)SSC(Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)OC)c(O)c2)cc1O
• InChI: InChI=1S/C40H38N4O8S2/c1-51-39(49)29-13-11-23(15-33(29)45)19-43-37(47)35(17-25-21-41-31-9-5-3-7-27(25)31)53-54-36(18-26-22-42-32-10-6-4-8-28(26)32)38(48)44-20-24-12-14-30(34(46)16-24)40(50)52-2/h3-16,21-22,35-36,41-42,45-46H,17-20H2,1-2H3,(H,43,47)(H,44,48)
• InChIKey: YVVHMQYQALGEEN-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 182.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate?

The IUPAC name of methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate (CID 19424231) is methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate?

The canonical SMILES for methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)SSC(Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)OC)c(O)c2)cc1O.

What is the InChIKey of methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate?

The InChIKey is YVVHMQYQALGEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O8S2/c1-51-39(49)29-13-11-23(15-33(29)45)19-43-37(47)35(17-25-21-41-31-9-5-3-7-27(25)31)53-54-36(18-26-22-42-32-10-6-4-8-28(26)32)38(48)44-20-24-12-14-30(34(46)16-24)40(50)52-2/h3-16,21-22,35-36,41-42,45-46H,17-20H2,1-2H3,(H,43,47)(H,44,48).

What are the key properties of methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate?

methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate has a molecular weight of 766.90 g/mol, XLogP of 6.17, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-4-[[[2-[[1-[(3-hydroxy-4-methoxycarbonylphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]disulfanyl]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 19424231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).