N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C43H45ClN4O6Si — CID 23873446

About N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23873446) has the molecular formula C43H45ClN4O6Si and a molecular weight of 777.39 g/mol. Its IUPAC name is N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23873446
• Molecular Formula: C43H45ClN4O6Si
• Molecular Weight: 777.39 g/mol
• Exact Mass: 776.28
• IUPAC Name: N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(NC(=O)Cc3c[nH]c4ccccc34)c1)c1ccc(Cl)cc12
• InChI: InChI=1S/C43H45ClN4O6Si/c1-26-41(55(2,3)53)38(21-40(51)47-24-29-11-5-4-10-28(29)18-33(47)25-49)54-43(26)35-20-31(44)15-16-37(35)48(42(43)52)23-27-9-8-12-32(17-27)46-39(50)19-30-22-45-36-14-7-6-13-34(30)36/h4-17,20,22,26,33,38,41,45,49,53H,18-19,21,23-25H2,1-3H3,(H,46,50)/t26-,33-,38+,41-,43+/m0/s1
• InChIKey: USAOXFWHZQCOAD-WJVQAXSRSA-N
• XLogP: 6.68
• TPSA: 135.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.39
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23873446) is N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(NC(=O)Cc3c[nH]c4ccccc34)c1)c1ccc(Cl)cc12.

What is the InChIKey of N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is USAOXFWHZQCOAD-WJVQAXSRSA-N. The full InChI is InChI=1S/C43H45ClN4O6Si/c1-26-41(55(2,3)53)38(21-40(51)47-24-29-11-5-4-10-28(29)18-33(47)25-49)54-43(26)35-20-31(44)15-16-37(35)48(42(43)52)23-27-9-8-12-32(17-27)46-39(50)19-30-22-45-36-14-7-6-13-34(30)36/h4-17,20,22,26,33,38,41,45,49,53H,18-19,21,23-25H2,1-3H3,(H,46,50)/t26-,33-,38+,41-,43+/m0/s1.

What are the key properties of N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 777.39 g/mol, XLogP of 6.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23873446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).