(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H33F3N4O5 — CID 53361812

IUPAC(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O3.C2HF3O2/c1-18-8-2-5-12-21(18)24(31)29-22(16-19-9-6-14-27-17-19)26(33)30-15-7-13-23(30)25(32)28-20-10-3-4-11-20;3-2(4,5)1(6)7/h2,5-6,8-9,12,14,17,20,22-23H,3-4,7,10-11,13,15-16H2,1H3,(H,28,32)(H,29,31);(H,6,7)/t22-,23-;/m0./s1
InChIKeyCBJDZXJETDMLRH-SJEIDVEUSA-N
MW562.59 g/mol
LogP3.41
Rot. Bonds7

About (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53361812) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53361812
Molecular FormulaC28H33F3N4O5
Molecular Weight562.59 g/mol
Exact Mass562.24
IUPAC Name(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O3.C2HF3O2/c1-18-8-2-5-12-21(18)24(31)29-22(16-19-9-6-14-27-17-19)26(33)30-15-7-13-23(30)25(32)28-20-10-3-4-11-20;3-2(4,5)1(6)7/h2,5-6,8-9,12,14,17,20,22-23H,3-4,7,10-11,13,15-16H2,1H3,(H,28,32)(H,29,31);(H,6,7)/t22-,23-;/m0./s1
InChIKeyCBJDZXJETDMLRH-SJEIDVEUSA-N
XLogP3.41
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopentyl-1-[(2S)-3-pyridin-3-yl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53361782
(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
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
N-cyclopropyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxamide
CID 47158357
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
(2S)-1-[2-[[4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 174988999
(2S)-N-[2-(2-chlorophenyl)ethyl]-1-[(2S)-2-[(2-cyclopentylacetyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide
CID 53361894
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 136512000
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53361812) is (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CBJDZXJETDMLRH-SJEIDVEUSA-N. The full InChI is InChI=1S/C26H32N4O3.C2HF3O2/c1-18-8-2-5-12-21(18)24(31)29-22(16-19-9-6-14-27-17-19)26(33)30-15-7-13-23(30)25(32)28-20-10-3-4-11-20;3-2(4,5)1(6)7/h2,5-6,8-9,12,14,17,20,22-23H,3-4,7,10-11,13,15-16H2,1H3,(H,28,32)(H,29,31);(H,6,7)/t22-,23-;/m0./s1.
What are the key properties of (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 562.59 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-1-[(2S)-2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).