(1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate

C34H33Cl5N4O5 — CID 166992614

About (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate

(1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate (PubChem CID 166992614) has the molecular formula C34H33Cl5N4O5 and a molecular weight of 754.93 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate
• PubChem CID: 166992614
• Molecular Formula: C34H33Cl5N4O5
• Molecular Weight: 754.93 g/mol
• Exact Mass: 752.09
• IUPAC Name: (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate
• SMILES: Cc1cc(NC(=O)CCCNC(=O)OC2(C)CCC2)ccc1NC(=O)c1cc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C34H33Cl5N4O5/c1-18-15-20(41-27(44)5-3-14-40-32(47)48-33(2)12-4-13-33)8-11-26(18)43-30(45)22-17-21(7-10-23(22)35)42-31(46)29-28(34(29,38)39)19-6-9-24(36)25(37)16-19/h6-11,15-17,28-29H,3-5,12-14H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)(H,43,45)
• InChIKey: POJSCXPQBGUOSY-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	9.12
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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate?

The IUPAC name of (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate (CID 166992614) is (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate.

What is the SMILES notation for (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate?

The canonical SMILES for (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate is Cc1cc(NC(=O)CCCNC(=O)OC2(C)CCC2)ccc1NC(=O)c1cc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate?

The InChIKey is POJSCXPQBGUOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl5N4O5/c1-18-15-20(41-27(44)5-3-14-40-32(47)48-33(2)12-4-13-33)8-11-26(18)43-30(45)22-17-21(7-10-23(22)35)42-31(46)29-28(34(29,38)39)19-6-9-24(36)25(37)16-19/h6-11,15-17,28-29H,3-5,12-14H2,1-2H3,(H,40,47)(H,41,44)(H,42,46)(H,43,45).

What are the key properties of (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate?

(1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate has a molecular weight of 754.93 g/mol, XLogP of 9.12, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate is sourced from PubChem (CID 166992614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).