N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

C33H35BrFN3O4 — CID 90254908

About N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide

N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 90254908) has the molecular formula C33H35BrFN3O4 and a molecular weight of 636.56 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 90254908
• Molecular Formula: C33H35BrFN3O4
• Molecular Weight: 636.56 g/mol
• Exact Mass: 635.18
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(Br)cc21)c1ccc(F)c(N2CCCC2=O)c1
• InChI: InChI=1S/C33H35BrFN3O4/c34-23-10-12-30-24(18-23)27(19-33(42-30)13-5-14-33)36-20-29(39)26(16-21-6-2-1-3-7-21)37-32(41)22-9-11-25(35)28(17-22)38-15-4-8-31(38)40/h1-3,6-7,9-12,17-18,26-27,29,36,39H,4-5,8,13-16,19-20H2,(H,37,41)/t26-,27-,29-/m0/s1
• InChIKey: CDVXRWOQRFKNBJ-YCVJPRETSA-N
• XLogP: 5.45
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide (CID 90254908) is N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(Br)cc21)c1ccc(F)c(N2CCCC2=O)c1.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is CDVXRWOQRFKNBJ-YCVJPRETSA-N. The full InChI is InChI=1S/C33H35BrFN3O4/c34-23-10-12-30-24(18-23)27(19-33(42-30)13-5-14-33)36-20-29(39)26(16-21-6-2-1-3-7-21)37-32(41)22-9-11-25(35)28(17-22)38-15-4-8-31(38)40/h1-3,6-7,9-12,17-18,26-27,29,36,39H,4-5,8,13-16,19-20H2,(H,37,41)/t26-,27-,29-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide?

N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 636.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 90254908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).