4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C41H62ClN5O3S — CID 87701616

About 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 87701616) has the molecular formula C41H62ClN5O3S and a molecular weight of 740.50 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
• PubChem CID: 87701616
• Molecular Formula: C41H62ClN5O3S
• Molecular Weight: 740.50 g/mol
• Exact Mass: 739.43
• IUPAC Name: 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
• SMILES: CCCCCCCC/C=C\CCCCCCC(S)CCNC(=O)c1ccc(N2CCCN(C(=O)NCC)CC2)c(NC(=O)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C41H62ClN5O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36(51)25-26-44-39(48)34-23-24-38(46-27-19-28-47(30-29-46)41(50)43-4-2)37(32-34)45-40(49)33-20-18-21-35(42)31-33/h11-12,18,20-21,23-24,31-32,36,51H,3-10,13-17,19,22,25-30H2,1-2H3,(H,43,50)(H,44,48)(H,45,49)/b12-11-
• InChIKey: XSBNOLJZBCKZHB-QXMHVHEDSA-N
• XLogP: 9.90
• TPSA: 93.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.50
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 87701616) is 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCCCCCCC/C=C\CCCCCCC(S)CCNC(=O)c1ccc(N2CCCN(C(=O)NCC)CC2)c(NC(=O)c2cccc(Cl)c2)c1.

What is the InChIKey of 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?

The InChIKey is XSBNOLJZBCKZHB-QXMHVHEDSA-N. The full InChI is InChI=1S/C41H62ClN5O3S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-36(51)25-26-44-39(48)34-23-24-38(46-27-19-28-47(30-29-46)41(50)43-4-2)37(32-34)45-40(49)33-20-18-21-35(42)31-33/h11-12,18,20-21,23-24,31-32,36,51H,3-10,13-17,19,22,25-30H2,1-2H3,(H,43,50)(H,44,48)(H,45,49)/b12-11-.

What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?

4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 740.50 g/mol, XLogP of 9.90, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87701616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).