(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide

C34H40N8O3 — CID 139554208

About (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139554208) has the molecular formula C34H40N8O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139554208
• Molecular Formula: C34H40N8O3
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.32
• IUPAC Name: (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4cccc(-c5ccncc5)c4)CN3C(=O)[C@H](N)CCC(=O)N3CCCC3)ccc21
• InChI: InChI=1S/C34H40N8O3/c1-40-30-9-7-24(19-29(30)38-39-40)21-37-33(44)31-20-25(17-23-5-4-6-27(18-23)26-11-13-36-14-12-26)22-42(31)34(45)28(35)8-10-32(43)41-15-2-3-16-41/h4-7,9,11-14,18-19,25,28,31H,2-3,8,10,15-17,20-22,35H2,1H3,(H,37,44)/t25-,28-,31+/m1/s1
• InChIKey: JAXCWLIJGPYGIV-DERQMEARSA-N
• XLogP: 2.84
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 139554208) is (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4cccc(-c5ccncc5)c4)CN3C(=O)[C@H](N)CCC(=O)N3CCCC3)ccc21.

What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is JAXCWLIJGPYGIV-DERQMEARSA-N. The full InChI is InChI=1S/C34H40N8O3/c1-40-30-9-7-24(19-29(30)38-39-40)21-37-33(44)31-20-25(17-23-5-4-6-27(18-23)26-11-13-36-14-12-26)22-42(31)34(45)28(35)8-10-32(43)41-15-2-3-16-41/h4-7,9,11-14,18-19,25,28,31H,2-3,8,10,15-17,20-22,35H2,1H3,(H,37,44)/t25-,28-,31+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).