tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate

C29H40N6O4S — CID 140513892

About tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate

tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate (PubChem CID 140513892) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate
• PubChem CID: 140513892
• Molecular Formula: C29H40N6O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.28
• IUPAC Name: tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(NS(C)(=O)=O)cc3)n2)CC1)c1ccccc1
• InChI: InChI=1S/C29H40N6O4S/c1-29(2,3)39-28(36)31-26(23-8-6-5-7-9-23)16-19-34-17-14-25(15-18-34)35-21-30-27(32-35)20-22-10-12-24(13-11-22)33-40(4,37)38/h5-13,21,25-26,33H,14-20H2,1-4H3,(H,31,36)/t26-/m0/s1
• InChIKey: CEKQBBZOTWNKLA-SANMLTNESA-N
• XLogP: 4.53
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate (CID 140513892) is tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCN1CCC(n2cnc(Cc3ccc(NS(C)(=O)=O)cc3)n2)CC1)c1ccccc1.

What is the InChIKey of tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate?

The InChIKey is CEKQBBZOTWNKLA-SANMLTNESA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-29(2,3)39-28(36)31-26(23-8-6-5-7-9-23)16-19-34-17-14-25(15-18-34)35-21-30-27(32-35)20-22-10-12-24(13-11-22)33-40(4,37)38/h5-13,21,25-26,33H,14-20H2,1-4H3,(H,31,36)/t26-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate?

tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate has a molecular weight of 568.74 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 140513892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).