1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

C32H46N4O4SSi — CID 140812343

About 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea

1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (PubChem CID 140812343) has the molecular formula C32H46N4O4SSi and a molecular weight of 610.90 g/mol. Its IUPAC name is 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
• PubChem CID: 140812343
• Molecular Formula: C32H46N4O4SSi
• Molecular Weight: 610.90 g/mol
• Exact Mass: 610.30
• IUPAC Name: 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
• SMILES: CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O[Si](C)(C)C(C)(C)C)CO1
• InChI: InChI=1S/C32H46N4O4SSi/c1-32(2,3)42(5,6)40-28-20-39-27-17-25(28)35-24-14-13-21(16-23(24)27)18-33-31(38)34-19-30(37)36-15-9-11-26(36)22-10-7-8-12-29(22)41-4/h7-8,10,12-14,16,25-28,35H,9,11,15,17-20H2,1-6H3,(H2,33,34,38)/t25-,26-,27-,28+/m0/s1
• InChIKey: YSUNIHVNMOCGLA-LAJGZZDBSA-N
• XLogP: 6.22
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.90
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
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 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

The IUPAC name of 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea (CID 140812343) is 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O[Si](C)(C)C(C)(C)C)CO1.

What is the InChIKey of 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

The InChIKey is YSUNIHVNMOCGLA-LAJGZZDBSA-N. The full InChI is InChI=1S/C32H46N4O4SSi/c1-32(2,3)42(5,6)40-28-20-39-27-17-25(28)35-24-14-13-21(16-23(24)27)18-33-31(38)34-19-30(37)36-15-9-11-26(36)22-10-7-8-12-29(22)41-4/h7-8,10,12-14,16,25-28,35H,9,11,15,17-20H2,1-6H3,(H2,33,34,38)/t25-,26-,27-,28+/m0/s1.

What are the key properties of 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea?

1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea has a molecular weight of 610.90 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methyl]-3-[2-[(2S)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 140812343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).