(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C34H36N8O2 — CID 165163399

IUPAC(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(-c5cn[nH]c5)cc4)CN3C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)ccc21
InChIInChI=1S/C34H36N8O2/c1-41-31-12-9-23(14-29(31)39-40-41)17-36-33(43)32-15-24(13-22-7-10-26(11-8-22)28-19-37-38-20-28)21-42(32)34(44)30-16-27(18-35-30)25-5-3-2-4-6-25/h2-12,14,19-20,24,27,30,32,35H,13,15-18,21H2,1H3,(H,36,43)(H,37,38)/t24-,27-,30-,32+/m1/s1
InChIKeyMBXSSOBYPORSRQ-AKDIETAJSA-N
MW588.72 g/mol
LogP3.58
Rot. Bonds8

About (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 165163399) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID165163399
Molecular FormulaC34H36N8O2
Molecular Weight588.72 g/mol
Exact Mass588.30
IUPAC Name(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(-c5cn[nH]c5)cc4)CN3C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)ccc21
InChIInChI=1S/C34H36N8O2/c1-41-31-12-9-23(14-29(31)39-40-41)17-36-33(43)32-15-24(13-22-7-10-26(11-8-22)28-19-37-38-20-28)21-42(32)34(44)30-16-27(18-35-30)25-5-3-2-4-6-25/h2-12,14,19-20,24,27,30,32,35H,13,15-18,21H2,1H3,(H,36,43)(H,37,38)/t24-,27-,30-,32+/m1/s1
InChIKeyMBXSSOBYPORSRQ-AKDIETAJSA-N
XLogP3.58
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.72
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 165163399) is (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(-c5cn[nH]c5)cc4)CN3C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)ccc21.
What is the InChIKey of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MBXSSOBYPORSRQ-AKDIETAJSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-41-31-12-9-23(14-29(31)39-40-41)17-36-33(43)32-15-24(13-22-7-10-26(11-8-22)28-19-37-38-20-28)21-42(32)34(44)30-16-27(18-35-30)25-5-3-2-4-6-25/h2-12,14,19-20,24,27,30,32,35H,13,15-18,21H2,1H3,(H,36,43)(H,37,38)/t24-,27-,30-,32+/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 588.72 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]-4-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).