(2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide

C46H69N7O5 — CID 67876875

About (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide

(2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide (PubChem CID 67876875) has the molecular formula C46H69N7O5 and a molecular weight of 800.10 g/mol. Its IUPAC name is (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide
• PubChem CID: 67876875
• Molecular Formula: C46H69N7O5
• Molecular Weight: 800.10 g/mol
• Exact Mass: 799.54
• IUPAC Name: (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide
• 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)c1ccccc1
• InChI: InChI=1S/C46H69N7O5/c1-50-39(31-34-21-10-4-11-22-34)44(57)51-38(25-14-15-27-47)45(58)53-28-16-26-40(53)42(55)46(35-23-12-5-13-24-35,41(54)36(48)29-32-17-6-2-7-18-32)52-43(56)37(49)30-33-19-8-3-9-20-33/h4-5,10-13,21-24,32-33,36-40,50H,2-3,6-9,14-20,25-31,47-49H2,1H3,(H,51,57)(H,52,56)/t36-,37-,38+,39+,40+,46?/m1/s1
• InChIKey: FQUMPMMKZFYKFI-HGDHLFKOSA-N
• XLogP: 4.17
• TPSA: 202.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.10
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide?

The IUPAC name of (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide (CID 67876875) is (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide 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)c1ccccc1.

What is the InChIKey of (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide?

The InChIKey is FQUMPMMKZFYKFI-HGDHLFKOSA-N. The full InChI is InChI=1S/C46H69N7O5/c1-50-39(31-34-21-10-4-11-22-34)44(57)51-38(25-14-15-27-47)45(58)53-28-16-26-40(53)42(55)46(35-23-12-5-13-24-35,41(54)36(48)29-32-17-6-2-7-18-32)52-43(56)37(49)30-33-19-8-3-9-20-33/h4-5,10-13,21-24,32-33,36-40,50H,2-3,6-9,14-20,25-31,47-49H2,1H3,(H,51,57)(H,52,56)/t36-,37-,38+,39+,40+,46?/m1/s1.

What are the key properties of (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide?

(2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide has a molecular weight of 800.10 g/mol, XLogP of 4.17, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 67876875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).