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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

C37H45FN4O4 — CID 90254896

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 90254896) has the molecular formula C37H45FN4O4 and a molecular weight of 628.79 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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 90254896
• Molecular Formula: C37H45FN4O4
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.34
• IUPAC Name: 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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N3CCCC3=O)c1F)CC1(CCC1)O2
• InChI: InChI=1S/C37H45FN4O4/c1-36(2,3)20-25-18-27-29(21-37(15-9-16-37)46-35(27)40-22-25)39-23-31(43)28(19-24-10-5-4-6-11-24)41-34(45)26-12-7-13-30(33(26)38)42-17-8-14-32(42)44/h4-7,10-13,18,22,28-29,31,39,43H,8-9,14-17,19-21,23H2,1-3H3,(H,41,45)/t28-,29-,31+/m0/s1
• InChIKey: HGMYUHZYDTUJCP-GSBZAIBZSA-N
• XLogP: 5.67
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (CID 90254896) 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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N3CCCC3=O)c1F)CC1(CCC1)O2.

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is HGMYUHZYDTUJCP-GSBZAIBZSA-N. The full InChI is InChI=1S/C37H45FN4O4/c1-36(2,3)20-25-18-27-29(21-37(15-9-16-37)46-35(27)40-22-25)39-23-31(43)28(19-24-10-5-4-6-11-24)41-34(45)26-12-7-13-30(33(26)38)42-17-8-14-32(42)44/h4-7,10-13,18,22,28-29,31,39,43H,8-9,14-17,19-21,23H2,1-3H3,(H,41,45)/t28-,29-,31+/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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 628.79 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 90254896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).