(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide

C27H29N3O2 — CID 102381772

IUPAC(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2/c1-19-14-16-22(17-15-19)26(31)29-24(20-9-4-2-5-10-20)25(21-11-6-3-7-12-21)30-27(32)23-13-8-18-28-23/h2-7,9-12,14-17,23-25,28H,8,13,18H2,1H3,(H,29,31)(H,30,32)/t23-,24+,25+/m0/s1
InChIKeyOEQAIGRPIUSWJK-ISJGIBHGSA-N
MW427.55 g/mol
LogP4.08
Rot. Bonds7

About (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide (PubChem CID 102381772) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
PubChem CID102381772
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2/c1-19-14-16-22(17-15-19)26(31)29-24(20-9-4-2-5-10-20)25(21-11-6-3-7-12-21)30-27(32)23-13-8-18-28-23/h2-7,9-12,14-17,23-25,28H,8,13,18H2,1H3,(H,29,31)(H,30,32)/t23-,24+,25+/m0/s1
InChIKeyOEQAIGRPIUSWJK-ISJGIBHGSA-N
XLogP4.08
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzhydrylpyrrolidine-2-carboxamide
CID 10663256
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657
(2S)-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81356074
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81355839
(2S)-N-[(S)-hydroxy(phenyl)methyl]pyrrolidine-2-carboxamide
CID 101392822
4-methyl-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050629
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
CID 2303417
N-[(1R)-1-phenylethyl]azepane-2-carboxamide
CID 78996687
N-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 107863240
N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-2-carboxamide
CID 81355602
(2S)-N-[(1R)-1-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81360819

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide (CID 102381772) is (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N[C@H](c2ccccc2)[C@H](NC(=O)[C@@H]2CCCN2)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is OEQAIGRPIUSWJK-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-14-16-22(17-15-19)26(31)29-24(20-9-4-2-5-10-20)25(21-11-6-3-7-12-21)30-27(32)23-13-8-18-28-23/h2-7,9-12,14-17,23-25,28H,8,13,18H2,1H3,(H,29,31)(H,30,32)/t23-,24+,25+/m0/s1.
What are the key properties of (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-2-[(4-methylbenzoyl)amino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102381772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).