[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate

About [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate

[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate (PubChem CID 73215436) has the molecular formula C34H40N4O7S and a molecular weight of 648.78 g/mol. Its IUPAC name is [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name	[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
PubChem CID	73215436
Molecular Formula	C34H40N4O7S
Molecular Weight	648.78 g/mol
Exact Mass	648.26
IUPAC Name	[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate
SMILES	CN1CCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1=O
InChI	InChI=1S/C34H40N4O7S/c1-38-18-10-3-2-7-13-23-21-34(23,32(41)37-46(43,44)25-16-17-25)36-30(39)27-19-24(20-28(27)31(38)40)45-33(42)35-29-15-9-8-14-26(29)22-11-5-4-6-12-22/h4-9,11-15,23-25,27-28H,2-3,10,16-21H2,1H3,(H,35,42)(H,36,39)(H,37,41)
InChIKey	AICAMNOJSOWJQJ-UHFFFAOYSA-N
XLogP	3.98
TPSA	150.98 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate (CID 73215436) is [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate is CN1CCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)Nc3ccccc3-c3ccccc3)CC2C1=O.

What is the InChIKey of [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is AICAMNOJSOWJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O7S/c1-38-18-10-3-2-7-13-23-21-34(23,32(41)37-46(43,44)25-16-17-25)36-30(39)27-19-24(20-28(27)31(38)40)45-33(42)35-29-15-9-8-14-26(29)22-11-5-4-6-12-22/h4-9,11-15,23-25,27-28H,2-3,10,16-21H2,1H3,(H,35,42)(H,36,39)(H,37,41).

What are the key properties of [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate?

[4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 648.78 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 73215436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).