(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C16H19F3N4O4 — CID 169171722

IUPAC(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESC#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N4O4/c1-2-9(8-11(20)24)21-12(25)10-4-3-7-23(10)14(27)15(5-6-15)22-13(26)16(17,18)19/h1,9-10H,3-8H2,(H2,20,24)(H,21,25)(H,22,26)/t9-,10+/m1/s1
InChIKeyLUPWLTUBDKDSQB-ZJUUUORDSA-N
MW388.35 g/mol
LogP-0.82
Rot. Bonds6

About (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 169171722) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID169171722
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESC#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H19F3N4O4/c1-2-9(8-11(20)24)21-12(25)10-4-3-7-23(10)14(27)15(5-6-15)22-13(26)16(17,18)19/h1,9-10H,3-8H2,(H2,20,24)(H,21,25)(H,22,26)/t9-,10+/m1/s1
InChIKeyLUPWLTUBDKDSQB-ZJUUUORDSA-N
XLogP-0.82
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]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

Related Compounds

(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-(5-chloropyrazol-1-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171762
(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171670
(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
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
CID 135315242
(2S)-4-amino-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 71347145
[4-(3,5-difluorophenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 90656785
ethanimidoyl (4S)-6-amino-4-[[(2S)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohex-2-ynimidate
CID 169171719
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 95244930
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(iodoamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
CID 163893375
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110347483
(2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 126678432

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 169171722) is (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is C#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LUPWLTUBDKDSQB-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H19F3N4O4/c1-2-9(8-11(20)24)21-12(25)10-4-3-7-23(10)14(27)15(5-6-15)22-13(26)16(17,18)19/h1,9-10H,3-8H2,(H2,20,24)(H,21,25)(H,22,26)/t9-,10+/m1/s1.
What are the key properties of (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 388.35 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-amino-5-oxopent-1-yn-3-yl]-1-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).