tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate

C30H28Cl4FN3O4 — CID 122617357

IUPACtert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C30H28Cl4FN3O4/c1-15-12-18(38(5)28(41)42-29(2,3)4)8-11-23(15)37-26(39)19-14-17(7-9-20(19)31)36-27(40)25-24(30(25,33)34)16-6-10-22(35)21(32)13-16/h6-14,24-25H,1-5H3,(H,36,40)(H,37,39)/t24-,25+/m1/s1
InChIKeyDIPUJFKGBCPUHW-RPBOFIJWSA-N
MW655.38 g/mol
LogP8.59
Rot. Bonds6

About tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate

tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate (PubChem CID 122617357) has the molecular formula C30H28Cl4FN3O4 and a molecular weight of 655.38 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate
PubChem CID122617357
Molecular FormulaC30H28Cl4FN3O4
Molecular Weight655.38 g/mol
Exact Mass653.08
IUPAC Nametert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C30H28Cl4FN3O4/c1-15-12-18(38(5)28(41)42-29(2,3)4)8-11-23(15)37-26(39)19-14-17(7-9-20(19)31)36-27(40)25-24(30(25,33)34)16-6-10-22(35)21(32)13-16/h6-14,24-25H,1-5H3,(H,36,40)(H,37,39)/t24-,25+/m1/s1
InChIKeyDIPUJFKGBCPUHW-RPBOFIJWSA-N
XLogP8.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.38
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate with MolForge

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Related Compounds

(1-methylcycloprop-2-en-1-yl) N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate
CID 146269632
tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122617323
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylphenyl)benzamide
CID 175133019
tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]-methylamino]-3-methylphenyl]-N-methylcarbamate
CID 122628139
tert-butyl N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140860332
tert-butyl N-[4-[[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2-methylphenyl]-N-methylcarbamate
CID 122630240
tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluoro-3-methylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140859511
tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate
CID 172683228
N-(4-acetamido-2-fluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618387
tert-butyl N-[2-[[2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146269503
N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618862
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate (CID 122617357) is tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)ccc1NC(=O)c1cc(NC(=O)[C@@H]2[C@@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?
The InChIKey is DIPUJFKGBCPUHW-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H28Cl4FN3O4/c1-15-12-18(38(5)28(41)42-29(2,3)4)8-11-23(15)37-26(39)19-14-17(7-9-20(19)31)36-27(40)25-24(30(25,33)34)16-6-10-22(35)21(32)13-16/h6-14,24-25H,1-5H3,(H,36,40)(H,37,39)/t24-,25+/m1/s1.
What are the key properties of tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate?
tert-butyl N-[4-[[2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate has a molecular weight of 655.38 g/mol, XLogP of 8.59, 6 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-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3-methylphenyl]-N-methylcarbamate is sourced from PubChem (CID 122617357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).