(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide

C35H41BrFN3O6Si — CID 23929589

About (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide

(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide (PubChem CID 23929589) has the molecular formula C35H41BrFN3O6Si and a molecular weight of 726.72 g/mol. Its IUPAC name is (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
• PubChem CID: 23929589
• Molecular Formula: C35H41BrFN3O6Si
• Molecular Weight: 726.72 g/mol
• Exact Mass: 725.19
• IUPAC Name: (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
• SMILES: C[C@H](O)C(=O)Nc1cccc(CN2C(=O)[C@@]3(O[C@@H](CC(=O)N(CCO)Cc4ccccc4)[C@H]([Si](C)(C)F)[C@H]3C)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C35H41BrFN3O6Si/c1-22-32(47(3,4)37)30(19-31(43)39(15-16-41)20-24-9-6-5-7-10-24)46-35(22)28-18-26(36)13-14-29(28)40(34(35)45)21-25-11-8-12-27(17-25)38-33(44)23(2)42/h5-14,17-18,22-23,30,32,41-42H,15-16,19-21H2,1-4H3,(H,38,44)/t22-,23+,30+,32-,35+/m1/s1
• InChIKey: KFRGWRMMHXCNIU-TYZUJFRDSA-N
• XLogP: 5.50
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide (CID 23929589) is (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide is C[C@H](O)C(=O)Nc1cccc(CN2C(=O)[C@@]3(O[C@@H](CC(=O)N(CCO)Cc4ccccc4)[C@H]([Si](C)(C)F)[C@H]3C)c3cc(Br)ccc32)c1.

What is the InChIKey of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?

The InChIKey is KFRGWRMMHXCNIU-TYZUJFRDSA-N. The full InChI is InChI=1S/C35H41BrFN3O6Si/c1-22-32(47(3,4)37)30(19-31(43)39(15-16-41)20-24-9-6-5-7-10-24)46-35(22)28-18-26(36)13-14-29(28)40(34(35)45)21-25-11-8-12-27(17-25)38-33(44)23(2)42/h5-14,17-18,22-23,30,32,41-42H,15-16,19-21H2,1-4H3,(H,38,44)/t22-,23+,30+,32-,35+/m1/s1.

What are the key properties of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?

(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide has a molecular weight of 726.72 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 23929589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).