(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C43H57ClN8O5 — CID 118410548

About (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 118410548) 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-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 118410548
• Molecular Formula: C43H57ClN8O5
• Molecular Weight: 801.43 g/mol
• Exact Mass: 800.41
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2c(=O)n(C)c3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C43H57ClN8O5/c1-28(2)24-35(49-41(55)36(26-30-14-8-5-9-15-30)48-39(53)33(46)25-29-12-6-4-7-13-29)40(54)47-34(16-10-11-21-45)42(56)51-22-19-32(20-23-51)52-37-18-17-31(44)27-38(37)50(3)43(52)57/h4-9,12-15,17-18,27-28,32-36H,10-11,16,19-26,45-46H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m1/s1
• InChIKey: XZWPPOAQRIMPSJ-MGXDLYCJSA-N
• XLogP: 3.60
• TPSA: 186.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.43
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 118410548) is (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

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

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

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

The InChIKey is XZWPPOAQRIMPSJ-MGXDLYCJSA-N. The full InChI is InChI=1S/C43H57ClN8O5/c1-28(2)24-35(49-41(55)36(26-30-14-8-5-9-15-30)48-39(53)33(46)25-29-12-6-4-7-13-29)40(54)47-34(16-10-11-21-45)42(56)51-22-19-32(20-23-51)52-37-18-17-31(44)27-38(37)50(3)43(52)57/h4-9,12-15,17-18,27-28,32-36H,10-11,16,19-26,45-46H2,1-3H3,(H,47,54)(H,48,53)(H,49,55)/t33-,34-,35-,36-/m1/s1.

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

(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 801.43 g/mol, XLogP of 3.60, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[4-(5-chloro-3-methyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 118410548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).