N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C29H40ClN3O3 — CID 68700024

About N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68700024) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 68700024
• Molecular Formula: C29H40ClN3O3
• Molecular Weight: 514.11 g/mol
• Exact Mass: 513.28
• IUPAC Name: N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21
• InChI: InChI=1S/C29H40ClN3O3/c1-18-10-11-29(18)15-25(23-12-21(14-28(3,4)5)16-32-27(23)36-29)31-17-26(35)24(33-19(2)34)13-20-6-8-22(30)9-7-20/h6-9,12,16,18,24-26,31,35H,10-11,13-15,17H2,1-5H3,(H,33,34)/t18-,24-,25-,26+,29-/m0/s1
• InChIKey: SHHDJHLEXFBVRH-NORWIQRMSA-N
• XLogP: 5.01
• 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	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68700024) is N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1C[C@]2(CC[C@@H]2C)Oc2ncc(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is SHHDJHLEXFBVRH-NORWIQRMSA-N. The full InChI is InChI=1S/C29H40ClN3O3/c1-18-10-11-29(18)15-25(23-12-21(14-28(3,4)5)16-32-27(23)36-29)31-17-26(35)24(33-19(2)34)13-20-6-8-22(30)9-7-20/h6-9,12,16,18,24-26,31,35H,10-11,13-15,17H2,1-5H3,(H,33,34)/t18-,24-,25-,26+,29-/m0/s1.

What are the key properties of N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 514.11 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68700024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).