tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate

C30H27Cl5N2O4 — CID 149191664

About tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate

tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate (PubChem CID 149191664) has the molecular formula C30H27Cl5N2O4 and a molecular weight of 656.82 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate
• PubChem CID: 149191664
• Molecular Formula: C30H27Cl5N2O4
• Molecular Weight: 656.82 g/mol
• Exact Mass: 654.04
• IUPAC Name: tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)ccc1CC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C30H27Cl5N2O4/c1-15-11-18(37-28(40)41-29(2,3)4)7-5-16(15)13-24(38)20-14-19(8-10-21(20)31)36-27(39)26-25(30(26,34)35)17-6-9-22(32)23(33)12-17/h5-12,14,25-26H,13H2,1-4H3,(H,36,39)(H,37,40)/t25-,26+/m0/s1
• InChIKey: XCYJNQSCYRYLBO-IZZNHLLZSA-N
• XLogP: 9.25
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate (CID 149191664) is tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)ccc1CC(=O)c1cc(NC(=O)[C@H]2[C@H](c3ccc(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate?

The InChIKey is XCYJNQSCYRYLBO-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H27Cl5N2O4/c1-15-11-18(37-28(40)41-29(2,3)4)7-5-16(15)13-24(38)20-14-19(8-10-21(20)31)36-27(39)26-25(30(26,34)35)17-6-9-22(32)23(33)12-17/h5-12,14,25-26H,13H2,1-4H3,(H,36,39)(H,37,40)/t25-,26+/m0/s1.

What are the key properties of tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate?

tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate has a molecular weight of 656.82 g/mol, XLogP of 9.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-3-methylphenyl]carbamate is sourced from PubChem (CID 149191664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).