methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C38H45N9O9 — CID 58658500

About methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 58658500) has the molecular formula C38H45N9O9 and a molecular weight of 771.83 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 58658500
• Molecular Formula: C38H45N9O9
• Molecular Weight: 771.83 g/mol
• Exact Mass: 771.33
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
• InChI: InChI=1S/C38H45N9O9/c1-23(48)42-31(20-25-14-16-27(49)17-15-25)35(51)44-32(19-24-9-4-3-5-10-24)36(52)43-30(13-8-18-40-38(39)46-47(54)55)34(50)45-33(37(53)56-2)21-26-22-41-29-12-7-6-11-28(26)29/h3-7,9-12,14-17,22,30-33,41,49H,8,13,18-21H2,1-2H3,(H,42,48)(H,43,52)(H,44,51)(H,45,50)(H3,39,40,46)/t30-,31-,32+,33-/m0/s1
• InChIKey: RKVMLOPXMYDSQB-SSNHPIBPSA-N
• XLogP: 0.91
• TPSA: 272.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.83
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 58658500) is methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is RKVMLOPXMYDSQB-SSNHPIBPSA-N. The full InChI is InChI=1S/C38H45N9O9/c1-23(48)42-31(20-25-14-16-27(49)17-15-25)35(51)44-32(19-24-9-4-3-5-10-24)36(52)43-30(13-8-18-40-38(39)46-47(54)55)34(50)45-33(37(53)56-2)21-26-22-41-29-12-7-6-11-28(26)29/h3-7,9-12,14-17,22,30-33,41,49H,8,13,18-21H2,1-2H3,(H,42,48)(H,43,52)(H,44,51)(H,45,50)(H3,39,40,46)/t30-,31-,32+,33-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 771.83 g/mol, XLogP of 0.91, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 58658500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).