N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide

C27H35N5O3S — CID 156894079

IUPACN-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)s1
InChIInChI=1S/C27H35N5O3S/c1-27(2,3)22-11-12-23(36-22)32(26(35)21-14-20(33)16-31(21)17-28)24(18-8-7-13-29-15-18)25(34)30-19-9-5-4-6-10-19/h7-8,11-13,15,19-21,24,33H,4-6,9-10,14,16H2,1-3H3,(H,30,34)
InChIKeyZSBORTGBKFDBHH-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.88
Rot. Bonds6

About N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide

N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156894079) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID156894079
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)s1
InChIInChI=1S/C27H35N5O3S/c1-27(2,3)22-11-12-23(36-22)32(26(35)21-14-20(33)16-31(21)17-28)24(18-8-7-13-29-15-18)25(34)30-19-9-5-4-6-10-19/h7-8,11-13,15,19-21,24,33H,4-6,9-10,14,16H2,1-3H3,(H,30,34)
InChIKeyZSBORTGBKFDBHH-UHFFFAOYSA-N
XLogP3.88
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
(2R,4R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 167559529
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156893518
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
CID 166799377
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 166040174
N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide
CID 166040984
(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 167604512
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040424
N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893275
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894751

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156894079) is N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cccnc2)s1.
What is the InChIKey of N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZSBORTGBKFDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-27(2,3)22-11-12-23(36-22)32(26(35)21-14-20(33)16-31(21)17-28)24(18-8-7-13-29-15-18)25(34)30-19-9-5-4-6-10-19/h7-8,11-13,15,19-21,24,33H,4-6,9-10,14,16H2,1-3H3,(H,30,34).
What are the key properties of N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?
N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butylthiophen-2-yl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).