N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide

C29H33N3O5 — CID 122699037

IUPACN-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
SMILESO=CN(CC(CC1CCCC1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)OCc1ccccc1
InChIInChI=1S/C29H33N3O5/c33-21-32(36-19-23-11-3-1-4-12-23)18-25(17-22-9-7-8-10-22)28(34)30-20-31-29(35)27-16-15-26(37-27)24-13-5-2-6-14-24/h1-6,11-16,21-22,25H,7-10,17-20H2,(H,30,34)(H,31,35)
InChIKeyJDGCEHVWJSVUKP-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.54
Rot. Bonds13

About N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide

N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide (PubChem CID 122699037) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
PubChem CID122699037
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC NameN-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
SMILESO=CN(CC(CC1CCCC1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)OCc1ccccc1
InChIInChI=1S/C29H33N3O5/c33-21-32(36-19-23-11-3-1-4-12-23)18-25(17-22-9-7-8-10-22)28(34)30-20-31-29(35)27-16-15-26(37-27)24-13-5-2-6-14-24/h1-6,11-16,21-22,25H,7-10,17-20H2,(H,30,34)(H,31,35)
InChIKeyJDGCEHVWJSVUKP-UHFFFAOYSA-N
XLogP4.54
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[[2-[[formyl(phenylmethoxy)amino]methyl]-4-phenylbutanoyl]amino]methyl]-5-phenylfuran-2-carboxamide
CID 122698986
N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]-5-[3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 122699079
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-[3-(2,2,2-trifluoroethoxy)phenyl]furan-2-carboxamide
CID 118230978
5-(2,5-dimethoxyphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 122699029
5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 118225866
N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]-5-(6-methoxy-2-pyridinyl)furan-2-carboxamide
CID 118230838
2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
CID 144883839
2-[4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 122698937
(2S)-N-acetyl-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]pyrrolidine-2-carboxamide
CID 143403622
N-[(2S)-3-[2-[2-chloro-6-(cyclobutylamino)-5-fluoropyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-phenylmethoxyformamide
CID 87210206
N-[[[2-butyl-1-[[formyl(phenylmethoxy)amino]methyl]cyclopropanecarbonyl]amino]methyl]-5-[3-[ethoxy(methyl)phosphoryl]phenyl]furan-2-carboxamide
CID 163557157
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
CID 145227985

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The IUPAC name of N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide (CID 122699037) is N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The canonical SMILES for N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide is O=CN(CC(CC1CCCC1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)OCc1ccccc1.
What is the InChIKey of N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
The InChIKey is JDGCEHVWJSVUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-21-32(36-19-23-11-3-1-4-12-23)18-25(17-22-9-7-8-10-22)28(34)30-20-31-29(35)27-16-15-26(37-27)24-13-5-2-6-14-24/h1-6,11-16,21-22,25H,7-10,17-20H2,(H,30,34)(H,31,35).
What are the key properties of N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide?
N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 4.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(cyclopentylmethyl)-3-[formyl(phenylmethoxy)amino]propanoyl]amino]methyl]-5-phenylfuran-2-carboxamide is sourced from PubChem (CID 122699037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).