(2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide

C39H52N8O5 — CID 126498208

About (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide

(2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide (PubChem CID 126498208) has the molecular formula C39H52N8O5 and a molecular weight of 712.90 g/mol. Its IUPAC name is (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide.

Molecular Properties

• Compound Name: (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide
• PubChem CID: 126498208
• Molecular Formula: C39H52N8O5
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.41
• IUPAC Name: (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C39H52N8O5/c1-25(2)20-33(45-38(51)34(22-27-14-8-4-9-15-27)44-35(48)29(41)21-26-12-6-3-7-13-26)37(50)43-31(16-10-5-11-19-40)36(49)42-24-28-17-18-30-32(23-28)47-39(52)46-30/h3-4,6-9,12-15,17-18,23,25,29,31,33-34H,5,10-11,16,19-22,24,40-41H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)(H,45,51)(H2,46,47,52)/t29-,31-,33-,34-/m1/s1
• InChIKey: CTDBFWICDGVCQY-DLNSUCAWSA-N
• XLogP: 2.30
• TPSA: 217.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide?

The IUPAC name of (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide (CID 126498208) is (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide.

What is the SMILES notation for (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide?

The canonical SMILES for (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCCN)C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide?

The InChIKey is CTDBFWICDGVCQY-DLNSUCAWSA-N. The full InChI is InChI=1S/C39H52N8O5/c1-25(2)20-33(45-38(51)34(22-27-14-8-4-9-15-27)44-35(48)29(41)21-26-12-6-3-7-13-26)37(50)43-31(16-10-5-11-19-40)36(49)42-24-28-17-18-30-32(23-28)47-39(52)46-30/h3-4,6-9,12-15,17-18,23,25,29,31,33-34H,5,10-11,16,19-22,24,40-41H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)(H,45,51)(H2,46,47,52)/t29-,31-,33-,34-/m1/s1.

What are the key properties of (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide?

(2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide has a molecular weight of 712.90 g/mol, XLogP of 2.30, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]heptanamide is sourced from PubChem (CID 126498208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).