tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C32H41N3O7S2 — CID 157354644

About tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 157354644) has the molecular formula C32H41N3O7S2 and a molecular weight of 643.83 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 157354644
• Molecular Formula: C32H41N3O7S2
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.24
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc3ccccc3s2)CC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C32H41N3O7S2/c1-31(2,3)42-30(39)33-23-14-8-6-4-5-7-13-22-19-32(22,20-25(36)24-15-11-17-35(24)28(23)37)29(38)34-44(40,41)27-18-21-12-9-10-16-26(21)43-27/h7,9-10,12-13,16,18,22-24H,4-6,8,11,14-15,17,19-20H2,1-3H3,(H,33,39)(H,34,38)/b13-7-/t22-,23+,24+,32-/m1/s1
• InChIKey: BHYBDIWTPBMNDW-PZTQEMNYSA-N
• XLogP: 5.08
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 157354644) is tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc3ccccc3s2)CC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BHYBDIWTPBMNDW-PZTQEMNYSA-N. The full InChI is InChI=1S/C32H41N3O7S2/c1-31(2,3)42-30(39)33-23-14-8-6-4-5-7-13-22-19-32(22,20-25(36)24-15-11-17-35(24)28(23)37)29(38)34-44(40,41)27-18-21-12-9-10-16-26(21)43-27/h7,9-10,12-13,16,18,22-24H,4-6,8,11,14-15,17,19-20H2,1-3H3,(H,33,39)(H,34,38)/b13-7-/t22-,23+,24+,32-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 643.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(1-benzothiophen-2-ylsulfonylcarbamoyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 157354644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).