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

C29H40ClN3O3 — CID 68700884

About 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

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 (PubChem CID 68700884) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68700884
• Molecular Formula: C29H40ClN3O3
• Molecular Weight: 514.11 g/mol
• Exact Mass: 513.28
• IUPAC Name: 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
• SMILES: CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@@H](O)CN[C@H]1CC2(CCCC2)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C29H40ClN3O3/c1-19(34)33-24(14-20-7-9-22(30)10-8-20)26(35)18-31-25-16-29(11-5-6-12-29)36-27-23(25)13-21(17-32-27)15-28(2,3)4/h7-10,13,17,24-26,31,35H,5-6,11-12,14-16,18H2,1-4H3,(H,33,34)/t24-,25-,26-/m0/s1
• InChIKey: OEEOHIAXENGETR-GSDHBNRESA-N
• XLogP: 5.16
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.11
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@@H](O)CN[C@H]1CC2(CCCC2)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of 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?

The InChIKey is OEEOHIAXENGETR-GSDHBNRESA-N. The full InChI is InChI=1S/C29H40ClN3O3/c1-19(34)33-24(14-20-7-9-22(30)10-8-20)26(35)18-31-25-16-29(11-5-6-12-29)36-27-23(25)13-21(17-32-27)15-28(2,3)4/h7-10,13,17,24-26,31,35H,5-6,11-12,14-16,18H2,1-4H3,(H,33,34)/t24-,25-,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 514.11 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68700884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).