(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide

C19H26N4O5 — CID 162804191

IUPAC(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C=C(C(=O)NCCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H26N4O5/c1-11-4-6-13(7-5-11)22-19(28)23-14-9-12(10-15(24)17(14)26)18(27)21-8-2-3-16(20)25/h4-7,9,14-15,17,24,26H,2-3,8,10H2,1H3,(H2,20,25)(H,21,27)(H2,22,23,28)/t14-,15+,17+/m0/s1
InChIKeyULDXLWPLQZOBNW-ZMSDIMECSA-N
MW390.44 g/mol
LogP-0.08
Rot. Bonds7

About (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide

(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide (PubChem CID 162804191) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
PubChem CID162804191
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C=C(C(=O)NCCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H26N4O5/c1-11-4-6-13(7-5-11)22-19(28)23-14-9-12(10-15(24)17(14)26)18(27)21-8-2-3-16(20)25/h4-7,9,14-15,17,24,26H,2-3,8,10H2,1H3,(H2,20,25)(H,21,27)(H2,22,23,28)/t14-,15+,17+/m0/s1
InChIKeyULDXLWPLQZOBNW-ZMSDIMECSA-N
XLogP-0.08
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide
CID 163024520
(3S,4R,5R)-N-(2-amino-2-oxoethyl)-3-[(3-fluorophenyl)carbamoylamino]-4,5-dihydroxycyclohexene-1-carboxamide
CID 162887945
1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
CID 76953357
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-(4-hydroxycyclohexyl)-3-(4-methylphenyl)urea
CID 17412691
1-(3-aminocyclobutyl)-3-(4-methylphenyl)urea
CID 43596708
1-[(4S,5S)-1,3-dimethyl-5-[(4-methylphenyl)carbamoylamino]-2-oxoimidazolidin-4-yl]-3-(4-methylphenyl)urea
CID 7446709
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-[(1S,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)urea
CID 40653337
N-(4-amino-4-oxobutyl)-4-hydrazinylbenzamide
CID 62237082

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The IUPAC name of (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide (CID 162804191) is (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The canonical SMILES for (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide is Cc1ccc(NC(=O)N[C@H]2C=C(C(=O)NCCCC(N)=O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
The InChIKey is ULDXLWPLQZOBNW-ZMSDIMECSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-11-4-6-13(7-5-11)22-19(28)23-14-9-12(10-15(24)17(14)26)18(27)21-8-2-3-16(20)25/h4-7,9,14-15,17,24,26H,2-3,8,10H2,1H3,(H2,20,25)(H,21,27)(H2,22,23,28)/t14-,15+,17+/m0/s1.
What are the key properties of (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide?
(3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide has a molecular weight of 390.44 g/mol, XLogP of -0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-N-(4-amino-4-oxobutyl)-4,5-dihydroxy-3-[(4-methylphenyl)carbamoylamino]cyclohexene-1-carboxamide is sourced from PubChem (CID 162804191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).