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

C33H33Cl5N4O5 — CID 134417663

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

tert-butyl N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate (PubChem CID 134417663) has the molecular formula C33H33Cl5N4O5 and a molecular weight of 742.91 g/mol. Its IUPAC name is tert-butyl 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: tert-butyl N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate
• PubChem CID: 134417663
• Molecular Formula: C33H33Cl5N4O5
• Molecular Weight: 742.91 g/mol
• Exact Mass: 740.09
• IUPAC Name: tert-butyl 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)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C33H33Cl5N4O5/c1-17-14-19(40-26(43)6-5-13-39-31(46)47-32(2,3)4)9-12-25(17)42-29(44)21-16-20(8-11-22(21)34)41-30(45)28-27(33(28,37)38)18-7-10-23(35)24(36)15-18/h7-12,14-16,27-28H,5-6,13H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)(H,42,44)
• InChIKey: WIALFJAKYDFFQI-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.91
LogP ≤ 5	8.98
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 tert-butyl 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 tert-butyl N-[4-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylanilino]-4-oxobutyl]carbamate (CID 134417663) is tert-butyl 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 tert-butyl 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 tert-butyl 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)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)C2C(c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of tert-butyl 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 WIALFJAKYDFFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl5N4O5/c1-17-14-19(40-26(43)6-5-13-39-31(46)47-32(2,3)4)9-12-25(17)42-29(44)21-16-20(8-11-22(21)34)41-30(45)28-27(33(28,37)38)18-7-10-23(35)24(36)15-18/h7-12,14-16,27-28H,5-6,13H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)(H,42,44).

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

tert-butyl 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 742.91 g/mol, XLogP of 8.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 134417663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).