(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C34H44FN3O10Si — CID 23788458

About (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23788458) has the molecular formula C34H44FN3O10Si and a molecular weight of 701.82 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23788458
• Molecular Formula: C34H44FN3O10Si
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.28
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc12
• InChI: InChI=1S/C34H44FN3O10Si/c1-18-30(49(2,3)35)24(15-25(40)37-13-7-10-21(37)17-39)48-34(18)22-14-20(36-31(44)29-27(42)26(41)28(43)32(45)47-29)11-12-23(22)38(33(34)46)16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,18,21,24,26-30,32,39,41-43,45H,7,10,13,15-17H2,1-3H3,(H,36,44)/t18-,21+,24+,26+,27+,28-,29+,30-,32-,34+/m1/s1
• InChIKey: KLBGGKMGGPIUFY-JLWKKWQZSA-N
• XLogP: 1.12
• TPSA: 189.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23788458) is (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2CCC[C@H]2CO)O[C@@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)cc12.

What is the InChIKey of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The InChIKey is KLBGGKMGGPIUFY-JLWKKWQZSA-N. The full InChI is InChI=1S/C34H44FN3O10Si/c1-18-30(49(2,3)35)24(15-25(40)37-13-7-10-21(37)17-39)48-34(18)22-14-20(36-31(44)29-27(42)26(41)28(43)32(45)47-29)11-12-23(22)38(33(34)46)16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,18,21,24,26-30,32,39,41-43,45H,7,10,13,15-17H2,1-3H3,(H,36,44)/t18-,21+,24+,26+,27+,28-,29+,30-,32-,34+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 701.82 g/mol, XLogP of 1.12, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23788458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).