[3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid

C23H30N4O5 — CID 90963454

IUPAC[3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid
SMILESNC(CCNC(=O)O)C(=O)N(CN(C(=O)c1ccco1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C23H30N4O5/c24-19(13-14-25-23(30)31)21(28)26(17-8-3-1-4-9-17)16-27(18-10-5-2-6-11-18)22(29)20-12-7-15-32-20/h1,3-4,7-9,12,15,18-19,25H,2,5-6,10-11,13-14,16,24H2,(H,30,31)
InChIKeyNCXQAOVJTMVRNF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.03
Rot. Bonds9

About [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid

[3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid (PubChem CID 90963454) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid.

Molecular Properties

Compound Name[3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid
PubChem CID90963454
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name[3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid
SMILESNC(CCNC(=O)O)C(=O)N(CN(C(=O)c1ccco1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C23H30N4O5/c24-19(13-14-25-23(30)31)21(28)26(17-8-3-1-4-9-17)16-27(18-10-5-2-6-11-18)22(29)20-12-7-15-32-20/h1,3-4,7-9,12,15,18-19,25H,2,5-6,10-11,13-14,16,24H2,(H,30,31)
InChIKeyNCXQAOVJTMVRNF-UHFFFAOYSA-N
XLogP3.03
TPSA129.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-(2-hydroxyethyl)furan-2-carboxamide
CID 54942763
N-[(2S)-1-(cyclohexylamino)-1-oxohexan-2-yl]-N-phenylfuran-2-carboxamide
CID 138983886
3-[N-(furan-2-carbonyl)anilino]propanoic acid
CID 28764053
N-cyclopropyl-N-(3-methylbutyl)furan-2-carboxamide
CID 60732998
(2R)-3-[cyclopropyl(furan-2-carbonyl)amino]-2-methylpropanoic acid
CID 95539585
(2S)-2-[[cyclopentyl(furan-2-carbonyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990179
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylfuran-2-carboxamide
CID 1059842
N-(2-amino-1-cyclopentyl-2-oxo-1-phenylethyl)-N-cyclopentylfuran-2-carboxamide
CID 21156859
N-cyclopentyl-N-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]furan-2-carboxamide
CID 3193953
2-amino-N-cyclohexyl-N-ethyl-3-phenylpropanamide;hydrochloride
CID 56831881
ethyl 2-[cyclopropyl(furan-2-carbonyl)amino]acetate
CID 54983870
N-(1-benzylpiperidin-4-yl)-N-cyclopropylfuran-2-carboxamide
CID 3256683

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid?
The IUPAC name of [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid (CID 90963454) is [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid.
What is the SMILES notation for [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid?
The canonical SMILES for [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid is NC(CCNC(=O)O)C(=O)N(CN(C(=O)c1ccco1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid?
The InChIKey is NCXQAOVJTMVRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c24-19(13-14-25-23(30)31)21(28)26(17-8-3-1-4-9-17)16-27(18-10-5-2-6-11-18)22(29)20-12-7-15-32-20/h1,3-4,7-9,12,15,18-19,25H,2,5-6,10-11,13-14,16,24H2,(H,30,31).
What are the key properties of [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid?
[3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid has a molecular weight of 442.52 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[N-[[cyclohexyl(furan-2-carbonyl)amino]methyl]anilino]-4-oxobutyl]carbamic acid is sourced from PubChem (CID 90963454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).