(2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide

C40H50N6O4 — CID 171991075

About (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide

(2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide (PubChem CID 171991075) has the molecular formula C40H50N6O4 and a molecular weight of 678.88 g/mol. Its IUPAC name is (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide
• PubChem CID: 171991075
• Molecular Formula: C40H50N6O4
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.39
• IUPAC Name: (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide
• SMILES: CCC(=O)N[C@@H](Cc1cc2ccccc2cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC
• InChI: InChI=1S/C40H50N6O4/c1-4-27(3)36(45-39(49)34(43-35(47)5-2)25-32-24-30-20-12-13-21-31(30)26-42-32)40(50)44-33(22-14-15-23-41)38(48)46-37(28-16-8-6-9-17-28)29-18-10-7-11-19-29/h6-13,16-21,24,26-27,33-34,36-37H,4-5,14-15,22-23,25,41H2,1-3H3,(H,43,47)(H,44,50)(H,45,49)(H,46,48)/t27-,33-,34-,36-/m0/s1
• InChIKey: GMJUTKUCBXWYIZ-SDWZQKNDSA-N
• XLogP: 4.72
• TPSA: 155.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide (CID 171991075) is (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide is CCC(=O)N[C@@H](Cc1cc2ccccc2cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)[C@@H](C)CC.

What is the InChIKey of (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide?

The InChIKey is GMJUTKUCBXWYIZ-SDWZQKNDSA-N. The full InChI is InChI=1S/C40H50N6O4/c1-4-27(3)36(45-39(49)34(43-35(47)5-2)25-32-24-30-20-12-13-21-31(30)26-42-32)40(50)44-33(22-14-15-23-41)38(48)46-37(28-16-8-6-9-17-28)29-18-10-7-11-19-29/h6-13,16-21,24,26-27,33-34,36-37H,4-5,14-15,22-23,25,41H2,1-3H3,(H,43,47)(H,44,50)(H,45,49)(H,46,48)/t27-,33-,34-,36-/m0/s1.

What are the key properties of (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide?

(2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide has a molecular weight of 678.88 g/mol, XLogP of 4.72, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-benzhydryl-2-[[(2S,3S)-2-[[(2S)-3-isoquinolin-3-yl-2-(propanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]hexanamide is sourced from PubChem (CID 171991075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).