tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate

C38H38ClN7O4S — CID 171795155

About tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 171795155) has the molecular formula C38H38ClN7O4S and a molecular weight of 724.29 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate
• PubChem CID: 171795155
• Molecular Formula: C38H38ClN7O4S
• Molecular Weight: 724.29 g/mol
• Exact Mass: 723.24
• IUPAC Name: tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C38H38ClN7O4S/c1-21-22(2)51-36-32(21)33(25-15-17-27(39)18-16-25)41-30(34-45-44-23(3)46(34)36)19-31(47)40-20-24-11-13-26(14-12-24)35(48)42-28-9-7-8-10-29(28)43-37(49)50-38(4,5)6/h7-18,30H,19-20H2,1-6H3,(H,40,47)(H,42,48)(H,43,49)/t30-/m0/s1
• InChIKey: MEJZHRDWVAMZMO-PMERELPUSA-N
• XLogP: 8.11
• TPSA: 139.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.29
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate (CID 171795155) is tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc1)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

The InChIKey is MEJZHRDWVAMZMO-PMERELPUSA-N. The full InChI is InChI=1S/C38H38ClN7O4S/c1-21-22(2)51-36-32(21)33(25-15-17-27(39)18-16-25)41-30(34-45-44-23(3)46(34)36)19-31(47)40-20-24-11-13-26(14-12-24)35(48)42-28-9-7-8-10-29(28)43-37(49)50-38(4,5)6/h7-18,30H,19-20H2,1-6H3,(H,40,47)(H,42,48)(H,43,49)/t30-/m0/s1.

What are the key properties of tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 724.29 g/mol, XLogP of 8.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 171795155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).