(2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C30H38FN7O3 — CID 139553954

IUPAC(2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CC2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3)C2)c(F)c1
InChIInChI=1S/C30H38FN7O3/c1-19-5-7-22(23(31)13-19)14-21-16-27(29(40)33-17-20-6-9-26-25(15-20)34-35-36(26)2)38(18-21)30(41)24(32)8-10-28(39)37-11-3-4-12-37/h5-7,9,13,15,21,24,27H,3-4,8,10-12,14,16-18,32H2,1-2H3,(H,33,40)/t21?,24-,27+/m1/s1
InChIKeyWIJHXCVIJUUPKX-IHOFCPMLSA-N
MW563.68 g/mol
LogP2.22
Rot. Bonds9

About (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553954) has the molecular formula C30H38FN7O3 and a molecular weight of 563.68 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID139553954
Molecular FormulaC30H38FN7O3
Molecular Weight563.68 g/mol
Exact Mass563.30
IUPAC Name(2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CC2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3)C2)c(F)c1
InChIInChI=1S/C30H38FN7O3/c1-19-5-7-22(23(31)13-19)14-21-16-27(29(40)33-17-20-6-9-26-25(15-20)34-35-36(26)2)38(18-21)30(41)24(32)8-10-28(39)37-11-3-4-12-37/h5-7,9,13,15,21,24,27H,3-4,8,10-12,14,16-18,32H2,1-2H3,(H,33,40)/t21?,24-,27+/m1/s1
InChIKeyWIJHXCVIJUUPKX-IHOFCPMLSA-N
XLogP2.22
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139553954) is (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(CC2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3)C2)c(F)c1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WIJHXCVIJUUPKX-IHOFCPMLSA-N. The full InChI is InChI=1S/C30H38FN7O3/c1-19-5-7-22(23(31)13-19)14-21-16-27(29(40)33-17-20-6-9-26-25(15-20)34-35-36(26)2)38(18-21)30(41)24(32)8-10-28(39)37-11-3-4-12-37/h5-7,9,13,15,21,24,27H,3-4,8,10-12,14,16-18,32H2,1-2H3,(H,33,40)/t21?,24-,27+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-4-[(2-fluoro-4-methylphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).