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

C33H41N9O3 — CID 139554237

IUPAC(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2ccc(C[C@@H]3C[C@@H](C(=O)NCc4ccc5c(c4)nnn5C)N(C(=O)[C@H](N)CCC(=O)N4CCCC4)C3)cc2)cn1
InChIInChI=1S/C33H41N9O3/c1-39-21-26(19-36-39)25-8-5-22(6-9-25)15-24-17-30(32(44)35-18-23-7-11-29-28(16-23)37-38-40(29)2)42(20-24)33(45)27(34)10-12-31(43)41-13-3-4-14-41/h5-9,11,16,19,21,24,27,30H,3-4,10,12-15,17-18,20,34H2,1-2H3,(H,35,44)/t24-,27-,30+/m1/s1
InChIKeyJMCZJTBCXZBXHH-FLWBZKNBSA-N
MW611.75 g/mol
LogP2.17
Rot. Bonds10

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

(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139554237) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 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-[[4-(1-methylpyrazol-4-yl)phenyl]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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID139554237
Molecular FormulaC33H41N9O3
Molecular Weight611.75 g/mol
Exact Mass611.33
IUPAC Name(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2ccc(C[C@@H]3C[C@@H](C(=O)NCc4ccc5c(c4)nnn5C)N(C(=O)[C@H](N)CCC(=O)N4CCCC4)C3)cc2)cn1
InChIInChI=1S/C33H41N9O3/c1-39-21-26(19-36-39)25-8-5-22(6-9-25)15-24-17-30(32(44)35-18-23-7-11-29-28(16-23)37-38-40(29)2)42(20-24)33(45)27(34)10-12-31(43)41-13-3-4-14-41/h5-9,11,16,19,21,24,27,30H,3-4,10,12-15,17-18,20,34H2,1-2H3,(H,35,44)/t24-,27-,30+/m1/s1
InChIKeyJMCZJTBCXZBXHH-FLWBZKNBSA-N
XLogP2.17
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.75
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]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,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 139554237) is (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]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-[[4-(1-methylpyrazol-4-yl)phenyl]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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cn1cc(-c2ccc(C[C@@H]3C[C@@H](C(=O)NCc4ccc5c(c4)nnn5C)N(C(=O)[C@H](N)CCC(=O)N4CCCC4)C3)cc2)cn1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JMCZJTBCXZBXHH-FLWBZKNBSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-39-21-26(19-36-39)25-8-5-22(6-9-25)15-24-17-30(32(44)35-18-23-7-11-29-28(16-23)37-38-40(29)2)42(20-24)33(45)27(34)10-12-31(43)41-13-3-4-14-41/h5-9,11,16,19,21,24,27,30H,3-4,10,12-15,17-18,20,34H2,1-2H3,(H,35,44)/t24-,27-,30+/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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 611.75 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).