(2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide

C31H42N8O5 — CID 130335620

About (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide

(2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 130335620) has the molecular formula C31H42N8O5 and a molecular weight of 606.73 g/mol. Its IUPAC name is (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 130335620
• Molecular Formula: C31H42N8O5
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.33
• IUPAC Name: (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: NCCCC[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C31H42N8O5/c32-15-7-6-11-24(30(43)38-16-13-22(14-17-38)39-26-12-5-4-10-23(26)37-31(39)44)35-28(41)20-34-29(42)25(36-27(40)19-33)18-21-8-2-1-3-9-21/h1-5,8-10,12,22,24-25H,6-7,11,13-20,32-33H2,(H,34,42)(H,35,41)(H,36,40)(H,37,44)/t24-,25-/m1/s1
• InChIKey: ZUXCQAWIGLQIFT-JWQCQUIFSA-N
• XLogP: -0.09
• TPSA: 197.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	-0.09
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)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 130335620) is (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide is NCCCC[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)CN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is ZUXCQAWIGLQIFT-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H42N8O5/c32-15-7-6-11-24(30(43)38-16-13-22(14-17-38)39-26-12-5-4-10-23(26)37-31(39)44)35-28(41)20-34-29(42)25(36-27(40)19-33)18-21-8-2-1-3-9-21/h1-5,8-10,12,22,24-25H,6-7,11,13-20,32-33H2,(H,34,42)(H,35,41)(H,36,40)(H,37,44)/t24-,25-/m1/s1.

What are the key properties of (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide?

(2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 606.73 g/mol, XLogP of -0.09, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-aminoacetyl)amino]-N-[2-[[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 130335620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).