methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C39H53N5O7Si — CID 23928331

About methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23928331) has the molecular formula C39H53N5O7Si and a molecular weight of 731.97 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23928331
• Molecular Formula: C39H53N5O7Si
• Molecular Weight: 731.97 g/mol
• Exact Mass: 731.37
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3CCCCCCC3=O)ccc21
• InChI: InChI=1S/C39H53N5O7Si/c1-27-37(52(3,4)49)34(20-23-42-25-32(40-41-42)30(26-45)28-14-8-7-9-15-28)51-39(27)31-24-29(43-21-12-6-5-10-16-35(43)46)18-19-33(31)44(38(39)48)22-13-11-17-36(47)50-2/h7-9,14-15,18-19,24-25,27,30,34,37,45,49H,5-6,10-13,16-17,20-23,26H2,1-4H3/t27-,30?,34+,37-,39+/m0/s1
• InChIKey: ZWBKYWDGEIBBBS-USPIFRFBSA-N
• XLogP: 5.28
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.97
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23928331) is methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(N3CCCCCCC3=O)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is ZWBKYWDGEIBBBS-USPIFRFBSA-N. The full InChI is InChI=1S/C39H53N5O7Si/c1-27-37(52(3,4)49)34(20-23-42-25-32(40-41-42)30(26-45)28-14-8-7-9-15-28)51-39(27)31-24-29(43-21-12-6-5-10-16-35(43)46)18-19-33(31)44(38(39)48)22-13-11-17-36(47)50-2/h7-9,14-15,18-19,24-25,27,30,34,37,45,49H,5-6,10-13,16-17,20-23,26H2,1-4H3/t27-,30?,34+,37-,39+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 731.97 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23928331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).