N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide

C31H40N4O3S — CID 67270861

IUPACN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(-c2cncs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C31H40N4O3S/c1-20(36)35-25(13-21-7-5-8-23(11-21)28-18-32-19-39-28)27(37)17-33-26-15-31(9-6-10-31)38-29-24(26)12-22(16-34-29)14-30(2,3)4/h5,7-8,11-12,16,18-19,25-27,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t25-,26-,27+/m0/s1
InChIKeyMTAYDAUFMSDFLU-GMQQYTKMSA-N
MW548.75 g/mol
LogP5.24
Rot. Bonds9

About N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide (PubChem CID 67270861) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide
PubChem CID67270861
Molecular FormulaC31H40N4O3S
Molecular Weight548.75 g/mol
Exact Mass548.28
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(-c2cncs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C31H40N4O3S/c1-20(36)35-25(13-21-7-5-8-23(11-21)28-18-32-19-39-28)27(37)17-33-26-15-31(9-6-10-31)38-29-24(26)12-22(16-34-29)14-30(2,3)4/h5,7-8,11-12,16,18-19,25-27,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t25-,26-,27+/m0/s1
InChIKeyMTAYDAUFMSDFLU-GMQQYTKMSA-N
XLogP5.24
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide
CID 67270905
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-hydroxypropanamide
CID 71457468
N-[(2S,3S)-1-(4-chlorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclopentane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68700884
N-[(2S,3S)-1-(2,3-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68698022
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
CID 67271033
N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68697385
(2S)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]oxolane-2-carboxamide
CID 67269889
N-[(2S,3S)-1-(3-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695527
N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67306029
N-[(2S,3R)-1-cyclopropyl-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 67305352
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide (CID 67270861) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccc(-c2cncs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide?
The InChIKey is MTAYDAUFMSDFLU-GMQQYTKMSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-20(36)35-25(13-21-7-5-8-23(11-21)28-18-32-19-39-28)27(37)17-33-26-15-31(9-6-10-31)38-29-24(26)12-22(16-34-29)14-30(2,3)4/h5,7-8,11-12,16,18-19,25-27,33,37H,6,9-10,13-15,17H2,1-4H3,(H,35,36)/t25-,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide has a molecular weight of 548.75 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-5-yl)phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 67270861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).