N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide

C32H41N3O2 — CID 3901857

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C32H41N3O2/c1-24(2)17-19-34(32(37)30-20-29(30)27-14-9-6-10-15-27)23-31(36)35(25(3)4)22-28-16-11-18-33(28)21-26-12-7-5-8-13-26/h5-16,18,24-25,29-30H,17,19-23H2,1-4H3
InChIKeyLDUQXHFJGNUJBD-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.95
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 3901857) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID3901857
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C32H41N3O2/c1-24(2)17-19-34(32(37)30-20-29(30)27-14-9-6-10-15-27)23-31(36)35(25(3)4)22-28-16-11-18-33(28)21-26-12-7-5-8-13-26/h5-16,18,24-25,29-30H,17,19-23H2,1-4H3
InChIKeyLDUQXHFJGNUJBD-UHFFFAOYSA-N
XLogP5.95
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-3-methylbutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 11893830
2-[acetyl(propyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-propan-2-ylacetamide
CID 4559208
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42776764
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 4554119
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 5025115
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 4238453
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[(1-benzylpyrrol-2-yl)methyl]-2-[dimethylcarbamoyl(2-methoxyethyl)amino]-N-propan-2-ylacetamide
CID 3920695
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-propan-2-ylacetamide
CID 810212
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42776763
N-butyl-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 3366824

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide (CID 3901857) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide is CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)C1CC1c1ccccc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LDUQXHFJGNUJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-24(2)17-19-34(32(37)30-20-29(30)27-14-9-6-10-15-27)23-31(36)35(25(3)4)22-28-16-11-18-33(28)21-26-12-7-5-8-13-26/h5-16,18,24-25,29-30H,17,19-23H2,1-4H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 3901857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).