1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide

C34H48N2O2S2 — CID 11955309

About 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide

1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide (PubChem CID 11955309) has the molecular formula C34H48N2O2S2 and a molecular weight of 580.90 g/mol. Its IUPAC name is 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
• PubChem CID: 11955309
• Molecular Formula: C34H48N2O2S2
• Molecular Weight: 580.90 g/mol
• Exact Mass: 580.32
• IUPAC Name: 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
• SMILES: CC(C)CCC1(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)C2(CCC(C)C)CCCC2)CCCC1
• InChI: InChI=1S/C34H48N2O2S2/c1-25(2)17-23-33(19-9-10-20-33)31(37)35-27-13-5-7-15-29(27)39-40-30-16-8-6-14-28(30)36-32(38)34(21-11-12-22-34)24-18-26(3)4/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H,35,37)(H,36,38)
• InChIKey: WCHRXPOAPJPGEP-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.90
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide?

The IUPAC name of 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide (CID 11955309) is 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide is CC(C)CCC1(C(=O)Nc2ccccc2SSc2ccccc2NC(=O)C2(CCC(C)C)CCCC2)CCCC1.

What is the InChIKey of 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide?

The InChIKey is WCHRXPOAPJPGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O2S2/c1-25(2)17-23-33(19-9-10-20-33)31(37)35-27-13-5-7-15-29(27)39-40-30-16-8-6-14-28(30)36-32(38)34(21-11-12-22-34)24-18-26(3)4/h5-8,13-16,25-26H,9-12,17-24H2,1-4H3,(H,35,37)(H,36,38).

What are the key properties of 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide?

1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide has a molecular weight of 580.90 g/mol, XLogP of 10.36, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 11955309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).