benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C31H40N6O4 — CID 11082276

About benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 11082276) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 11082276
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: NC(N)=NCCC[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H40N6O4/c32-31(33)34-17-9-16-26(36-28(38)22-12-5-2-6-13-22)29(39)37-27(30(40)41-20-21-10-3-1-4-11-21)18-23-19-35-25-15-8-7-14-24(23)25/h1,3-4,7-8,10-11,14-15,19,22,26-27,35H,2,5-6,9,12-13,16-18,20H2,(H,36,38)(H,37,39)(H4,32,33,34)/t26-,27-/m0/s1
• InChIKey: XDMLTXRFNAMMEN-SVBPBHIXSA-N
• XLogP: 3.06
• TPSA: 164.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 11082276) is benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is NC(N)=NCCC[C@H](NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is XDMLTXRFNAMMEN-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H40N6O4/c32-31(33)34-17-9-16-26(36-28(38)22-12-5-2-6-13-22)29(39)37-27(30(40)41-20-21-10-3-1-4-11-21)18-23-19-35-25-15-8-7-14-24(23)25/h1,3-4,7-8,10-11,14-15,19,22,26-27,35H,2,5-6,9,12-13,16-18,20H2,(H,36,38)(H,37,39)(H4,32,33,34)/t26-,27-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?

benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 560.70 g/mol, XLogP of 3.06, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11082276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).