cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H50N6O7S — CID 25135184

About cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25135184) has the molecular formula C39H50N6O7S and a molecular weight of 746.93 g/mol. Its IUPAC name is cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25135184
• Molecular Formula: C39H50N6O7S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.35
• IUPAC Name: cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)NC2CC2)NC(=O)C2C[C@@H](N3Cc4cccc5cccc(c45)C3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C39H50N6O7S/c46-35-33-20-30(44-22-26-12-8-10-25-11-9-13-27(23-44)34(25)26)24-45(33)36(47)32(40-38(49)52-31-15-6-7-16-31)17-5-3-1-2-4-14-28-21-39(28,41-35)37(48)43-53(50,51)42-29-18-19-29/h4,8-14,28-33,42H,1-3,5-7,15-24H2,(H,40,49)(H,41,46)(H,43,48)/b14-4+/t28?,30-,32?,33?,39?/m1/s1
• InChIKey: JBRYCRPEZUDVOX-OLRNFBNHSA-N
• XLogP: 3.67
• TPSA: 166.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
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 cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25135184) is cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(NC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)NC2CC2)NC(=O)C2C[C@@H](N3Cc4cccc5cccc(c45)C3)CN2C1=O)OC1CCCC1.

What is the InChIKey of cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JBRYCRPEZUDVOX-OLRNFBNHSA-N. The full InChI is InChI=1S/C39H50N6O7S/c46-35-33-20-30(44-22-26-12-8-10-25-11-9-13-27(23-44)34(25)26)24-45(33)36(47)32(40-38(49)52-31-15-6-7-16-31)17-5-3-1-2-4-14-28-21-39(28,41-35)37(48)43-53(50,51)42-29-18-19-29/h4,8-14,28-33,42H,1-3,5-7,15-24H2,(H,40,49)(H,41,46)(H,43,48)/b14-4+/t28?,30-,32?,33?,39?/m1/s1.

What are the key properties of cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 746.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(7E,18R)-4-(cyclopropylsulfamoylcarbamoyl)-18-(1,3-dihydrobenzo[de]isoquinolin-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25135184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).