2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide

C39H46N4O3S — CID 90254805

IUPAC2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3nccs3)nc(C3CCCC3)c1)CC1(CCCC1)O2
InChIInChI=1S/C39H46N4O3S/c1-2-26-14-15-36-30(20-26)34(24-39(46-36)16-8-9-17-39)41-25-35(44)32(21-27-10-4-3-5-11-27)43-37(45)29-22-31(28-12-6-7-13-28)42-33(23-29)38-40-18-19-47-38/h3-5,10-11,14-15,18-20,22-23,28,32,34-35,41,44H,2,6-9,12-13,16-17,21,24-25H2,1H3,(H,43,45)/t32-,34-,35-/m0/s1
InChIKeyOTFBLFUPHHUQIC-SYRLMZQMSA-N
MW650.89 g/mol
LogP7.55
Rot. Bonds11

About 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide

2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide (PubChem CID 90254805) has the molecular formula C39H46N4O3S and a molecular weight of 650.89 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
PubChem CID90254805
Molecular FormulaC39H46N4O3S
Molecular Weight650.89 g/mol
Exact Mass650.33
IUPAC Name2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3nccs3)nc(C3CCCC3)c1)CC1(CCCC1)O2
InChIInChI=1S/C39H46N4O3S/c1-2-26-14-15-36-30(20-26)34(24-39(46-36)16-8-9-17-39)41-25-35(44)32(21-27-10-4-3-5-11-27)43-37(45)29-22-31(28-12-6-7-13-28)42-33(23-29)38-40-18-19-47-38/h3-5,10-11,14-15,18-20,22-23,28,32,34-35,41,44H,2,6-9,12-13,16-17,21,24-25H2,1H3,(H,43,45)/t32-,34-,35-/m0/s1
InChIKeyOTFBLFUPHHUQIC-SYRLMZQMSA-N
XLogP7.55
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1,2-oxazole-5-carboxamide
CID 90254860
N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
CID 90254774
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 58940858
2-(2-ethoxyphenyl)-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]quinoline-4-carboxamide
CID 68691878
(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
CID 59468644
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 58268510
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]acetamide
CID 67269749
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]acetamide
CID 25142531
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]butan-2-yl]-6-oxopyridine-3-carboxamide
CID 58940874

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?
The IUPAC name of 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide (CID 90254805) is 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide is CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c3nccs3)nc(C3CCCC3)c1)CC1(CCCC1)O2.
What is the InChIKey of 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?
The InChIKey is OTFBLFUPHHUQIC-SYRLMZQMSA-N. The full InChI is InChI=1S/C39H46N4O3S/c1-2-26-14-15-36-30(20-26)34(24-39(46-36)16-8-9-17-39)41-25-35(44)32(21-27-10-4-3-5-11-27)43-37(45)29-22-31(28-12-6-7-13-28)42-33(23-29)38-40-18-19-47-38/h3-5,10-11,14-15,18-20,22-23,28,32,34-35,41,44H,2,6-9,12-13,16-17,21,24-25H2,1H3,(H,43,45)/t32-,34-,35-/m0/s1.
What are the key properties of 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide?
2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 650.89 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 90254805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).