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

C33H41N9O3 — CID 159198361

IUPAC(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1cccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3)C2)c1
InChIInChI=1S/C33H41N9O3/c1-39-28(12-13-36-39)25-7-5-6-22(17-25)16-24-19-30(32(44)35-20-23-8-10-29-27(18-23)37-38-40(29)2)42(21-24)33(45)26(34)9-11-31(43)41-14-3-4-15-41/h5-8,10,12-13,17-18,24,26,30H,3-4,9,11,14-16,19-21,34H2,1-2H3,(H,35,44)/t24-,26-,30+/m1/s1
InChIKeyKOYNNVUWUHJHHG-CQIJWSFUSA-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-[[3-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159198361) 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-[[3-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID159198361
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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1cccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3)C2)c1
InChIInChI=1S/C33H41N9O3/c1-39-28(12-13-36-39)25-7-5-6-22(17-25)16-24-19-30(32(44)35-20-23-8-10-29-27(18-23)37-38-40(29)2)42(21-24)33(45)26(34)9-11-31(43)41-14-3-4-15-41/h5-8,10,12-13,17-18,24,26,30H,3-4,9,11,14-16,19-21,34H2,1-2H3,(H,35,44)/t24-,26-,30+/m1/s1
InChIKeyKOYNNVUWUHJHHG-CQIJWSFUSA-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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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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-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159198361) is (2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cn1nccc1-c1cccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H](N)CCC(=O)N3CCCC3)C2)c1.
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-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KOYNNVUWUHJHHG-CQIJWSFUSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-39-28(12-13-36-39)25-7-5-6-22(17-25)16-24-19-30(32(44)35-20-23-8-10-29-27(18-23)37-38-40(29)2)42(21-24)33(45)26(34)9-11-31(43)41-14-3-4-15-41/h5-8,10,12-13,17-18,24,26,30H,3-4,9,11,14-16,19-21,34H2,1-2H3,(H,35,44)/t24-,26-,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-[[3-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-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-[[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159198361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).