[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate

C31H36N4O3S — CID 174936360

IUPAC[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate
SMILESCc1cc(CCC(C)(C)OC(N)=O)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C31H36N4O3S/c1-20-15-23(13-14-31(4,5)38-30(32)37)11-12-25(20)17-33-28(36)27-16-21(2)35(22(27)3)18-26-19-39-29(34-26)24-9-7-6-8-10-24/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H2,32,37)(H,33,36)
InChIKeyJKBZLUIFSPIDKX-UHFFFAOYSA-N
MW544.72 g/mol
LogP6.32
Rot. Bonds10

About [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate

[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate (PubChem CID 174936360) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate
PubChem CID174936360
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Name[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate
SMILESCc1cc(CCC(C)(C)OC(N)=O)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C31H36N4O3S/c1-20-15-23(13-14-31(4,5)38-30(32)37)11-12-25(20)17-33-28(36)27-16-21(2)35(22(27)3)18-26-19-39-29(34-26)24-9-7-6-8-10-24/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H2,32,37)(H,33,36)
InChIKeyJKBZLUIFSPIDKX-UHFFFAOYSA-N
XLogP6.32
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate with MolForge

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Related Compounds

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290254
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290303
N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128250
N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128252
2-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344742
N-[(2-methylphenyl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488971
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylacetamide
CID 6467576
1-benzyl-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 34438181
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
2,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86820807
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 90280330

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate?
The IUPAC name of [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate (CID 174936360) is [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate.
What is the SMILES notation for [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate?
The canonical SMILES for [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate is Cc1cc(CCC(C)(C)OC(N)=O)ccc1CNC(=O)c1cc(C)n(Cc2csc(-c3ccccc3)n2)c1C.
What is the InChIKey of [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate?
The InChIKey is JKBZLUIFSPIDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-20-15-23(13-14-31(4,5)38-30(32)37)11-12-25(20)17-33-28(36)27-16-21(2)35(22(27)3)18-26-19-39-29(34-26)24-9-7-6-8-10-24/h6-12,15-16,19H,13-14,17-18H2,1-5H3,(H2,32,37)(H,33,36).
What are the key properties of [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate?
[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate has a molecular weight of 544.72 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 174936360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).