(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide

C32H39N7O2 — CID 165163663

About (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide (PubChem CID 165163663) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide
• PubChem CID: 165163663
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3C[C@H](NCCCc4ccccc4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21
• InChI: InChI=1S/C32H39N7O2/c1-38-29-17-15-25(19-28(29)36-37-38)21-35-31(40)30-20-26(34-18-8-13-23-9-4-2-5-10-23)22-39(30)32(41)27(33)16-14-24-11-6-3-7-12-24/h2-7,9-12,15,17,19,26-27,30,34H,8,13-14,16,18,20-22,33H2,1H3,(H,35,40)/t26-,27+,30-/m0/s1
• InChIKey: XGEPVHJXEGHELP-DURBRWELSA-N
• XLogP: 2.74
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
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 (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide (CID 165163663) is (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@H](NCCCc4ccccc4)CN3C(=O)[C@H](N)CCc3ccccc3)ccc21.

What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide?

The InChIKey is XGEPVHJXEGHELP-DURBRWELSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-38-29-17-15-25(19-28(29)36-37-38)21-35-31(40)30-20-26(34-18-8-13-23-9-4-2-5-10-23)22-39(30)32(41)27(33)16-14-24-11-6-3-7-12-24/h2-7,9-12,15,17,19,26-27,30,34H,8,13-14,16,18,20-22,33H2,1H3,(H,35,40)/t26-,27+,30-/m0/s1.

What are the key properties of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 2.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(3-phenylpropylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).