(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C27H26F3N3O4 — CID 169171670

IUPAC(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-12-9-19(10-13-21)26(14-15-26)25(36)33-16-4-7-22(33)24(35)32-20(17-23(31)34)11-8-18-5-2-1-3-6-18/h1-3,5-6,9-10,12-13,20,22H,4,7,14-17H2,(H2,31,34)(H,32,35)/t20-,22+/m1/s1
InChIKeyBHGBLSJPVAMXRK-IRLDBZIGSA-N
MW513.52 g/mol
LogP3.02
Rot. Bonds7

About (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 169171670) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID169171670
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-12-9-19(10-13-21)26(14-15-26)25(36)33-16-4-7-22(33)24(35)32-20(17-23(31)34)11-8-18-5-2-1-3-6-18/h1-3,5-6,9-10,12-13,20,22H,4,7,14-17H2,(H2,31,34)(H,32,35)/t20-,22+/m1/s1
InChIKeyBHGBLSJPVAMXRK-IRLDBZIGSA-N
XLogP3.02
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3S)-5-amino-1-(1H-imidazol-2-yl)-5-oxopent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 172554836
2-[[(2R)-2-chloro-2-fluoroacetyl]-[[(2S)-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]amino]acetamide
CID 171478495
ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate
CID 169171719
1-(1-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 43239493
(2S)-N-[(E)-5-amino-5-oxopent-3-en-1-yn-3-yl]-1-[3-methoxy-1-[4-(trifluoromethoxy)phenyl]cyclobutanecarbonyl]pyrrolidine-2-carboxamide
CID 169171795
(2R)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-N-phenylpyrrolidine-2-carboxamide
CID 146500299
(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171722
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(4-phenylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 4979381
(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171762
(2R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 78922091
[3-phenyl-1-[4-(trifluoromethoxy)phenyl]prop-2-ynyl] carbamate
CID 175039953

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 169171670) is (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is NC(=O)C[C@@H](C#Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BHGBLSJPVAMXRK-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-12-9-19(10-13-21)26(14-15-26)25(36)33-16-4-7-22(33)24(35)32-20(17-23(31)34)11-8-18-5-2-1-3-6-18/h1-3,5-6,9-10,12-13,20,22H,4,7,14-17H2,(H2,31,34)(H,32,35)/t20-,22+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169171670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).