3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid

C47H69N7O7 — CID 67876895

About 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid

3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid (PubChem CID 67876895) has the molecular formula C47H69N7O7 and a molecular weight of 844.11 g/mol. Its IUPAC name is 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid
• PubChem CID: 67876895
• Molecular Formula: C47H69N7O7
• Molecular Weight: 844.11 g/mol
• Exact Mass: 843.53
• IUPAC Name: 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(NC(=O)[C@@H](N)CC1CCCCC1)(C(=O)[C@H](N)CC1CCCCC1)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C47H69N7O7/c1-51-39(29-33-19-9-4-10-20-33)44(58)52-38(23-11-12-25-48)45(59)54-26-14-24-40(54)42(56)47(35-22-13-21-34(30-35)46(60)61,41(55)36(49)27-31-15-5-2-6-16-31)53-43(57)37(50)28-32-17-7-3-8-18-32/h4,9-10,13,19-22,30-32,36-40,51H,2-3,5-8,11-12,14-18,23-29,48-50H2,1H3,(H,52,58)(H,53,57)(H,60,61)/t36-,37+,38+,39+,40+,47?/m1/s1
• InChIKey: RQZRNIAPGIALFY-QINHAWQRSA-N
• XLogP: 3.87
• TPSA: 240.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.11
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid?

The IUPAC name of 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid (CID 67876895) is 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid.

What is the SMILES notation for 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid?

The canonical SMILES for 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(NC(=O)[C@@H](N)CC1CCCCC1)(C(=O)[C@H](N)CC1CCCCC1)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid?

The InChIKey is RQZRNIAPGIALFY-QINHAWQRSA-N. The full InChI is InChI=1S/C47H69N7O7/c1-51-39(29-33-19-9-4-10-20-33)44(58)52-38(23-11-12-25-48)45(59)54-26-14-24-40(54)42(56)47(35-22-13-21-34(30-35)46(60)61,41(55)36(49)27-31-15-5-2-6-16-31)53-43(57)37(50)28-32-17-7-3-8-18-32/h4,9-10,13,19-22,30-32,36-40,51H,2-3,5-8,11-12,14-18,23-29,48-50H2,1H3,(H,52,58)(H,53,57)(H,60,61)/t36-,37+,38+,39+,40+,47?/m1/s1.

What are the key properties of 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid?

3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid has a molecular weight of 844.11 g/mol, XLogP of 3.87, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid is sourced from PubChem (CID 67876895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).