(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C25H29F3N4O5S — CID 53361782

IUPAC(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3S.C2HF3O2/c28-21(25-17-7-1-2-8-17)19-9-4-12-27(19)23(30)18(14-16-6-3-11-24-15-16)26-22(29)20-10-5-13-31-20;3-2(4,5)1(6)7/h3,5-6,10-11,13,15,17-19H,1-2,4,7-9,12,14H2,(H,25,28)(H,26,29);(H,6,7)/t18-,19-;/m0./s1
InChIKeyWIXPLBDKGVXNIG-HLRBRJAUSA-N
MW554.59 g/mol
LogP3.17
Rot. Bonds7

About (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53361782) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53361782
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Name(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O3S.C2HF3O2/c28-21(25-17-7-1-2-8-17)19-9-4-12-27(19)23(30)18(14-16-6-3-11-24-15-16)26-22(29)20-10-5-13-31-20;3-2(4,5)1(6)7/h3,5-6,10-11,13,15,17-19H,1-2,4,7-9,12,14H2,(H,25,28)(H,26,29);(H,6,7)/t18-,19-;/m0./s1
InChIKeyWIXPLBDKGVXNIG-HLRBRJAUSA-N
XLogP3.17
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361812
(2S)-N-cyclopentyl-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361796
N-[(2S)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 53361778
(2S)-N-cyclopentyl-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
CID 53361818
(2S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 53361855
(2S)-N-(pyridin-4-ylmethyl)-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53300888
N-cyclopropyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-2-carboxamide
CID 136526356
tert-butyl N-[(2R)-1-[(2S)-2-[(2-amino-5,6,7,8-tetrahydroquinazolin-6-yl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10142183
N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78876209
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 119167123
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
CID 53361894
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53361782) is (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WIXPLBDKGVXNIG-HLRBRJAUSA-N. The full InChI is InChI=1S/C23H28N4O3S.C2HF3O2/c28-21(25-17-7-1-2-8-17)19-9-4-12-27(19)23(30)18(14-16-6-3-11-24-15-16)26-22(29)20-10-5-13-31-20;3-2(4,5)1(6)7/h3,5-6,10-11,13,15,17-19H,1-2,4,7-9,12,14H2,(H,25,28)(H,26,29);(H,6,7)/t18-,19-;/m0./s1.
What are the key properties of (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.59 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).