2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C31H37N5O3SSi — CID 68552473

About 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 68552473) has the molecular formula C31H37N5O3SSi and a molecular weight of 587.82 g/mol. Its IUPAC name is 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• PubChem CID: 68552473
• Molecular Formula: C31H37N5O3SSi
• Molecular Weight: 587.82 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
• SMILES: Cc1c(CO[Si](C)(C)C(C)(C)C)sc2c1C(c1ccc(Nc3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
• InChI: InChI=1S/C31H37N5O3SSi/c1-19-25(18-39-41(6,7)31(3,4)5)40-30-27(19)28(33-24(17-26(37)38)29-35-34-20(2)36(29)30)21-13-15-23(16-14-21)32-22-11-9-8-10-12-22/h8-16,24,32H,17-18H2,1-7H3,(H,37,38)/t24-/m0/s1
• InChIKey: UMTRBNLDBHOHJJ-DEOSSOPVSA-N
• XLogP: 7.58
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.82
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The IUPAC name of 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 68552473) is 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

What is the SMILES notation for 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The canonical SMILES for 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1c(CO[Si](C)(C)C(C)(C)C)sc2c1C(c1ccc(Nc3ccccc3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

The InChIKey is UMTRBNLDBHOHJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N5O3SSi/c1-19-25(18-39-41(6,7)31(3,4)5)40-30-27(19)28(33-24(17-26(37)38)29-35-34-20(2)36(29)30)21-13-15-23(16-14-21)32-22-11-9-8-10-12-22/h8-16,24,32H,17-18H2,1-7H3,(H,37,38)/t24-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?

2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 587.82 g/mol, XLogP of 7.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-anilinophenyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 68552473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).