(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide

C43H57ClN8O5 — CID 163949406

About (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 163949406) has the molecular formula C43H57ClN8O5 and a molecular weight of 801.43 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
• PubChem CID: 163949406
• Molecular Formula: C43H57ClN8O5
• Molecular Weight: 801.43 g/mol
• Exact Mass: 800.41
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C43H57ClN8O5/c1-28(2)25-37(49-40(54)34(18-16-29-11-5-3-6-12-29)47-39(53)33(46)26-30-13-7-4-8-14-30)41(55)48-35(15-9-10-22-45)42(56)51-23-20-32(21-24-51)52-38-19-17-31(44)27-36(38)50-43(52)57/h3-8,11-14,17,19,27-28,32-35,37H,9-10,15-16,18,20-26,45-46H2,1-2H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t33-,34-,35-,37-/m1/s1
• InChIKey: RXZVIFSZXSAMDQ-OEPYUYADSA-N
• XLogP: 3.98
• TPSA: 197.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.43
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 163949406) is (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

The InChIKey is RXZVIFSZXSAMDQ-OEPYUYADSA-N. The full InChI is InChI=1S/C43H57ClN8O5/c1-28(2)25-37(49-40(54)34(18-16-29-11-5-3-6-12-29)47-39(53)33(46)26-30-13-7-4-8-14-30)41(55)48-35(15-9-10-22-45)42(56)51-23-20-32(21-24-51)52-38-19-17-31(44)27-36(38)50-43(52)57/h3-8,11-14,17,19,27-28,32-35,37H,9-10,15-16,18,20-26,45-46H2,1-2H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t33-,34-,35-,37-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 801.43 g/mol, XLogP of 3.98, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 163949406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).