[3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C33H30Cl6FN3O6 — CID 122618743

IUPAC[3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ccc(F)c(C(C)(C)C)c1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C33H30Cl6FN3O6/c1-31(2,3)23-20(40)9-10-21(43(29(46)47)30(48)49-32(4,5)6)26(23)42-27(44)16-13-15(7-8-17(16)34)41-28(45)24-22(33(24,38)39)14-11-18(35)25(37)19(36)12-14/h7-13,22,24H,1-6H3,(H,41,45)(H,42,44)(H,46,47)/t22-,24+/m0/s1
InChIKeyLIIZGJJHBKKRTR-LADGPHEKSA-N
MW796.33 g/mol
LogP10.93
Rot. Bonds6

About [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 122618743) has the molecular formula C33H30Cl6FN3O6 and a molecular weight of 796.33 g/mol. Its IUPAC name is [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID122618743
Molecular FormulaC33H30Cl6FN3O6
Molecular Weight796.33 g/mol
Exact Mass793.02
IUPAC Name[3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ccc(F)c(C(C)(C)C)c1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
InChIInChI=1S/C33H30Cl6FN3O6/c1-31(2,3)23-20(40)9-10-21(43(29(46)47)30(48)49-32(4,5)6)26(23)42-27(44)16-13-15(7-8-17(16)34)41-28(45)24-22(33(24,38)39)14-11-18(35)25(37)19(36)12-14/h7-13,22,24H,1-6H3,(H,41,45)(H,42,44)(H,46,47)/t22-,24+/m0/s1
InChIKeyLIIZGJJHBKKRTR-LADGPHEKSA-N
XLogP10.93
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.33
LogP ≤ 510.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

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Related Compounds

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
tert-butyl N-[2-[[2-chloro-5-[[(1R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163474268
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
[3-[[5-[[(1R,3R)-3-(3-bromo-4-chlorophenyl)-2,2-dichlorocyclopropanecarbonyl]amino]-2-chlorobenzoyl]amino]-4-tert-butyl-2,6-difluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122617617
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-[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-[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 N-[5-[2-[2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-fluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146824878
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138653301
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-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-fluorobenzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 140860312
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

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 122618743) is [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1ccc(F)c(C(C)(C)C)c1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.
What is the InChIKey of [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is LIIZGJJHBKKRTR-LADGPHEKSA-N. The full InChI is InChI=1S/C33H30Cl6FN3O6/c1-31(2,3)23-20(40)9-10-21(43(29(46)47)30(48)49-32(4,5)6)26(23)42-27(44)16-13-15(7-8-17(16)34)41-28(45)24-22(33(24,38)39)14-11-18(35)25(37)19(36)12-14/h7-13,22,24H,1-6H3,(H,41,45)(H,42,44)(H,46,47)/t22-,24+/m0/s1.
What are the key properties of [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 796.33 g/mol, XLogP of 10.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-2-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-4-fluorophenyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 122618743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).