N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide

C33H47N3O3 — CID 123231266

IUPACN-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2(C(N)=O)CCOCC2)cc(-c2cc(C(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C33H47N3O3/c1-22(2)25-16-26(18-27(17-25)32(4)10-11-32)29-19-28(23(3)36(29)20-24-8-6-5-7-9-24)30(37)35-21-33(31(34)38)12-14-39-15-13-33/h16-19,22,24H,5-15,20-21H2,1-4H3,(H2,34,38)(H,35,37)
InChIKeyVMACFNLGWZECGN-UHFFFAOYSA-N
MW533.76 g/mol
LogP6.23
Rot. Bonds9

About N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide

N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide (PubChem CID 123231266) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide
PubChem CID123231266
Molecular FormulaC33H47N3O3
Molecular Weight533.76 g/mol
Exact Mass533.36
IUPAC NameN-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC2(C(N)=O)CCOCC2)cc(-c2cc(C(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C33H47N3O3/c1-22(2)25-16-26(18-27(17-25)32(4)10-11-32)29-19-28(23(3)36(29)20-24-8-6-5-7-9-24)30(37)35-21-33(31(34)38)12-14-39-15-13-33/h16-19,22,24H,5-15,20-21H2,1-4H3,(H2,34,38)(H,35,37)
InChIKeyVMACFNLGWZECGN-UHFFFAOYSA-N
XLogP6.23
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
CID 71566779
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118185662
1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 136578278
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
1-(cyclohexylmethyl)-N-(1-hydroxy-8-oxa-2-azaspiro[4.5]decan-4-yl)-2-methyl-5-[4-(pentan-2-ylsulfamoyl)-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 149144681
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-[[(2-hydroxybenzoyl)amino]methyl]oxane-4-carboxamide
CID 136577715
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide?
The IUPAC name of N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide (CID 123231266) is N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide is Cc1c(C(=O)NCC2(C(N)=O)CCOCC2)cc(-c2cc(C(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1.
What is the InChIKey of N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide?
The InChIKey is VMACFNLGWZECGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-22(2)25-16-26(18-27(17-25)32(4)10-11-32)29-19-28(23(3)36(29)20-24-8-6-5-7-9-24)30(37)35-21-33(31(34)38)12-14-39-15-13-33/h16-19,22,24H,5-15,20-21H2,1-4H3,(H2,34,38)(H,35,37).
What are the key properties of N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide?
N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide has a molecular weight of 533.76 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 123231266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).