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

C32H41N3O3S — CID 25142531

About 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

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 (PubChem CID 25142531) has the molecular formula C32H41N3O3S and a molecular weight of 547.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 25142531
• Molecular Formula: C32H41N3O3S
• Molecular Weight: 547.77 g/mol
• Exact Mass: 547.29
• IUPAC Name: 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
• SMILES: CC(=O)NC(Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21
• InChI: InChI=1S/C32H41N3O3S/c1-21(36)35-26(17-22-7-5-8-24(15-22)30-33-13-14-39-30)28(37)20-34-27-19-32(11-6-12-32)38-29-10-9-23(16-25(27)29)18-31(2,3)4/h5,7-10,13-16,26-28,34,37H,6,11-12,17-20H2,1-4H3,(H,35,36)/t26?,27-,28+/m0/s1
• InChIKey: WLYQPZJAHNGRIW-GUQXXGRISA-N
• XLogP: 5.84
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.77
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)NC(Cc1cccc(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21.

What is the InChIKey of 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?

The InChIKey is WLYQPZJAHNGRIW-GUQXXGRISA-N. The full InChI is InChI=1S/C32H41N3O3S/c1-21(36)35-26(17-22-7-5-8-24(15-22)30-33-13-14-39-30)28(37)20-34-27-19-32(11-6-12-32)38-29-10-9-23(16-25(27)29)18-31(2,3)4/h5,7-10,13-16,26-28,34,37H,6,11-12,17-20H2,1-4H3,(H,35,36)/t26?,27-,28+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 547.77 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 25142531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).