2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate

C34H47N5O9S — CID 143849639

About 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate

2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate (PubChem CID 143849639) has the molecular formula C34H47N5O9S and a molecular weight of 701.84 g/mol. Its IUPAC name is 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 143849639
• Molecular Formula: C34H47N5O9S
• Molecular Weight: 701.84 g/mol
• Exact Mass: 701.31
• IUPAC Name: 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H](CCOC(=O)N2Cc3ccccc3C2)NC1=O
• InChI: InChI=1S/C34H47N5O9S/c1-33(2,3)48-31(43)36-26-14-8-6-4-5-7-13-24-19-34(24,30(42)38-49(45,46)25-15-16-25)37-29(41)27(35-28(26)40)17-18-47-32(44)39-20-22-11-9-10-12-23(22)21-39/h7,9-13,24-27H,4-6,8,14-21H2,1-3H3,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/b13-7-/t24?,26-,27-,34?/m0/s1
• InChIKey: ZHZAGMVIEBZNKC-LEWPROFKSA-N
• XLogP: 2.91
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.84
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate (CID 143849639) is 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\C2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@H](CCOC(=O)N2Cc3ccccc3C2)NC1=O.

What is the InChIKey of 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ZHZAGMVIEBZNKC-LEWPROFKSA-N. The full InChI is InChI=1S/C34H47N5O9S/c1-33(2,3)48-31(43)36-26-14-8-6-4-5-7-13-24-19-34(24,30(42)38-49(45,46)25-15-16-25)37-29(41)27(35-28(26)40)17-18-47-32(44)39-20-22-11-9-10-12-23(22)21-39/h7,9-13,24-27H,4-6,8,14-21H2,1-3H3,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/b13-7-/t24?,26-,27-,34?/m0/s1.

What are the key properties of 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate?

2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 701.84 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7S,13Z)-1-(cyclopropylsulfonylcarbamoyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dioxo-2,5-diazabicyclo[13.1.0]hexadec-13-en-4-yl]ethyl 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143849639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).