N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide

C30H39N3O4 — CID 3527411

IUPACN-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)COc1ccccc1
InChIInChI=1S/C30H39N3O4/c1-5-17-32(30(35)23-37-27-14-8-7-9-15-27)22-29(34)33(24(3)6-2)21-26-13-11-18-31(26)20-25-12-10-16-28(19-25)36-4/h7-16,18-19,24H,5-6,17,20-23H2,1-4H3
InChIKeyQJUZIRWLKJYLAO-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.99
Rot. Bonds14

About N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide

N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide (PubChem CID 3527411) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
PubChem CID3527411
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC NameN-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)COc1ccccc1
InChIInChI=1S/C30H39N3O4/c1-5-17-32(30(35)23-37-27-14-8-7-9-15-27)22-29(34)33(24(3)6-2)21-26-13-11-18-31(26)20-25-12-10-16-28(19-25)36-4/h7-16,18-19,24H,5-6,17,20-23H2,1-4H3
InChIKeyQJUZIRWLKJYLAO-UHFFFAOYSA-N
XLogP4.99
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[3-methylbutyl-(2-phenoxyacetyl)amino]acetamide
CID 3421535
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 42664513
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 3947164
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 3560404
N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 4292187
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 42771347
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)pentanamide
CID 42771336
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,5,5-trimethyl-N-(3-methylbutyl)hexanamide
CID 42771359
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
CID 5026458
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3927256
3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide
CID 42664520

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The IUPAC name of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide (CID 3527411) is N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide.
What is the SMILES notation for N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The canonical SMILES for N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide is CCCN(CC(=O)N(Cc1cccn1Cc1cccc(OC)c1)C(C)CC)C(=O)COc1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
The InChIKey is QJUZIRWLKJYLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-5-17-32(30(35)23-37-27-14-8-7-9-15-27)22-29(34)33(24(3)6-2)21-26-13-11-18-31(26)20-25-12-10-16-28(19-25)36-4/h7-16,18-19,24H,5-6,17,20-23H2,1-4H3.
What are the key properties of N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide?
N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide has a molecular weight of 505.66 g/mol, XLogP of 4.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide is sourced from PubChem (CID 3527411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).