methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C35H45N3O9Si — CID 23787365

About methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23787365) has the molecular formula C35H45N3O9Si and a molecular weight of 679.84 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23787365
• Molecular Formula: C35H45N3O9Si
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.29
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21
• InChI: InChI=1S/C35H45N3O9Si/c1-22-33(48(3,4)44)29(19-30(40)36-17-9-10-24(36)20-39)47-35(22)25-18-23(38-27-11-5-6-12-28(27)46-21-31(38)41)14-15-26(25)37(34(35)43)16-8-7-13-32(42)45-2/h5-6,11-12,14-15,18,22,24,29,33,39,44H,7-10,13,16-17,19-21H2,1-4H3/t22-,24+,29+,33-,35+/m1/s1
• InChIKey: KMGJIVQWPGNLRX-JKUMSWTQSA-N
• XLogP: 3.60
• TPSA: 146.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23787365) is methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21.

What is the InChIKey of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is KMGJIVQWPGNLRX-JKUMSWTQSA-N. The full InChI is InChI=1S/C35H45N3O9Si/c1-22-33(48(3,4)44)29(19-30(40)36-17-9-10-24(36)20-39)47-35(22)25-18-23(38-27-11-5-6-12-28(27)46-21-31(38)41)14-15-26(25)37(34(35)43)16-8-7-13-32(42)45-2/h5-6,11-12,14-15,18,22,24,29,33,39,44H,7-10,13,16-17,19-21H2,1-4H3/t22-,24+,29+,33-,35+/m1/s1.

What are the key properties of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 679.84 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23787365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).