4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide

C51H62N10O6 — CID 11571540

About 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide

4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide (PubChem CID 11571540) has the molecular formula C51H62N10O6 and a molecular weight of 911.12 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
• PubChem CID: 11571540
• Molecular Formula: C51H62N10O6
• Molecular Weight: 911.12 g/mol
• Exact Mass: 910.49
• IUPAC Name: 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide
• SMILES: CCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(N)=O)cc2)CCC(c2ccccc2)CC1
• InChI: InChI=1S/C51H62N10O6/c1-2-12-44(62)61-51(26-24-36(25-27-51)35-15-7-4-8-16-35)49(67)60-42(29-33-13-5-3-6-14-33)48(66)58-41(19-11-28-55-50(53)54)47(65)59-43(30-38-32-56-40-18-10-9-17-39(38)40)46(64)57-31-34-20-22-37(23-21-34)45(52)63/h3-10,13-18,20-23,32,36,41-43,56H,2,11-12,19,24-31H2,1H3,(H2,52,63)(H,57,64)(H,58,66)(H,59,65)(H,60,67)(H,61,62)(H4,53,54,55)/t36?,41-,42+,43-,51?/m0/s1
• InChIKey: GWGICRRMJNPTLW-MGRNQNRTSA-N
• XLogP: 3.89
• TPSA: 268.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.12
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

The IUPAC name of 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide (CID 11571540) is 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide.

What is the SMILES notation for 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

The canonical SMILES for 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide is CCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(N)=O)cc2)CCC(c2ccccc2)CC1.

What is the InChIKey of 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

The InChIKey is GWGICRRMJNPTLW-MGRNQNRTSA-N. The full InChI is InChI=1S/C51H62N10O6/c1-2-12-44(62)61-51(26-24-36(25-27-51)35-15-7-4-8-16-35)49(67)60-42(29-33-13-5-3-6-14-33)48(66)58-41(19-11-28-55-50(53)54)47(65)59-43(30-38-32-56-40-18-10-9-17-39(38)40)46(64)57-31-34-20-22-37(23-21-34)45(52)63/h3-10,13-18,20-23,32,36,41-43,56H,2,11-12,19,24-31H2,1H3,(H2,52,63)(H,57,64)(H,58,66)(H,59,65)(H,60,67)(H,61,62)(H4,53,54,55)/t36?,41-,42+,43-,51?/m0/s1.

What are the key properties of 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide?

4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide has a molecular weight of 911.12 g/mol, XLogP of 3.89, 22 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-2-[[(2S)-2-[[(2R)-2-[[1-(butanoylamino)-4-phenylcyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]benzamide is sourced from PubChem (CID 11571540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).