(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

C32H42N4O4S — CID 71457468

IUPAC(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
SMILESC[C@@H](O)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C32H42N4O4S/c1-20(37)28(39)36-25(15-21-7-5-8-23(13-21)30-33-11-12-41-30)27(38)19-34-26-17-32(9-6-10-32)40-29-24(26)14-22(18-35-29)16-31(2,3)4/h5,7-8,11-14,18,20,25-27,34,37-38H,6,9-10,15-17,19H2,1-4H3,(H,36,39)/t20-,25+,26+,27-/m1/s1
InChIKeyAYUUSOCQIYXYAL-BQRPEJFJSA-N
MW578.78 g/mol
LogP4.60
Rot. Bonds10

About (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

(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 (PubChem CID 71457468) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71457468
Molecular FormulaC32H42N4O4S
Molecular Weight578.78 g/mol
Exact Mass578.29
IUPAC Name(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
SMILESC[C@@H](O)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C32H42N4O4S/c1-20(37)28(39)36-25(15-21-7-5-8-23(13-21)30-33-11-12-41-30)27(38)19-34-26-17-32(9-6-10-32)40-29-24(26)14-22(18-35-29)16-31(2,3)4/h5,7-8,11-14,18,20,25-27,34,37-38H,6,9-10,15-17,19H2,1-4H3,(H,36,39)/t20-,25+,26+,27-/m1/s1
InChIKeyAYUUSOCQIYXYAL-BQRPEJFJSA-N
XLogP4.60
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of (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?
The InChIKey is AYUUSOCQIYXYAL-BQRPEJFJSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-20(37)28(39)36-25(15-21-7-5-8-23(13-21)30-33-11-12-41-30)27(38)19-34-26-17-32(9-6-10-32)40-29-24(26)14-22(18-35-29)16-31(2,3)4/h5,7-8,11-14,18,20,25-27,34,37-38H,6,9-10,15-17,19H2,1-4H3,(H,36,39)/t20-,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.78 g/mol, XLogP of 4.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71457468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).