methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate

C29H35BrN4O3 — CID 151768366

IUPACmethyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C29H35BrN4O3/c1-20(2)19-34(23-8-5-4-6-9-23)26-16-15-24(33-17-7-10-27(33)28(35)37-3)18-25(26)32-29(36)31-22-13-11-21(30)12-14-22/h7,10-18,20,23H,4-6,8-9,19H2,1-3H3,(H2,31,32,36)
InChIKeyRSBKWOPGHSNCLA-UHFFFAOYSA-N
MW567.53 g/mol
LogP7.47
Rot. Bonds8

About methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate

methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate (PubChem CID 151768366) has the molecular formula C29H35BrN4O3 and a molecular weight of 567.53 g/mol. Its IUPAC name is methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
PubChem CID151768366
Molecular FormulaC29H35BrN4O3
Molecular Weight567.53 g/mol
Exact Mass566.19
IUPAC Namemethyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C29H35BrN4O3/c1-20(2)19-34(23-8-5-4-6-9-23)26-16-15-24(33-17-7-10-27(33)28(35)37-3)18-25(26)32-29(36)31-22-13-11-21(30)12-14-22/h7,10-18,20,23H,4-6,8-9,19H2,1-3H3,(H2,31,32,36)
InChIKeyRSBKWOPGHSNCLA-UHFFFAOYSA-N
XLogP7.47
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-[3-[(4-chlorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 150375215
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
3-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122587374
(2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-2-methylbutanoic acid
CID 130331297
1-[2-[cyclohexyl(2-methylpropyl)amino]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 134447951
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate (CID 151768366) is methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(N(CC(C)C)C2CCCCC2)c(NC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate?
The InChIKey is RSBKWOPGHSNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O3/c1-20(2)19-34(23-8-5-4-6-9-23)26-16-15-24(33-17-7-10-27(33)28(35)37-3)18-25(26)32-29(36)31-22-13-11-21(30)12-14-22/h7,10-18,20,23H,4-6,8-9,19H2,1-3H3,(H2,31,32,36).
What are the key properties of methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate?
methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate has a molecular weight of 567.53 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(4-bromophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 151768366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).