1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea

C23H38N4O4 — CID 130228103

IUPAC1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](N)[C@H](O)[C@@H]2O)C2CCC2)cc1
InChIInChI=1S/C23H38N4O4/c1-23(2,3)15-8-10-16(11-9-15)26-22(30)25-12-5-13-27(17-6-4-7-17)14-18-19(28)20(29)21(24)31-18/h8-11,17-21,28-29H,4-7,12-14,24H2,1-3H3,(H2,25,26,30)/t18-,19-,20-,21-/m1/s1
InChIKeyQJDYZHDYZDOGRN-XRXFAXGQSA-N
MW434.58 g/mol
LogP1.76
Rot. Bonds8

About 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 130228103) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID130228103
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](N)[C@H](O)[C@@H]2O)C2CCC2)cc1
InChIInChI=1S/C23H38N4O4/c1-23(2,3)15-8-10-16(11-9-15)26-22(30)25-12-5-13-27(17-6-4-7-17)14-18-19(28)20(29)21(24)31-18/h8-11,17-21,28-29H,4-7,12-14,24H2,1-3H3,(H2,25,26,30)/t18-,19-,20-,21-/m1/s1
InChIKeyQJDYZHDYZDOGRN-XRXFAXGQSA-N
XLogP1.76
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[3-[cyclobutyl-[[(2R,3S,4R,5R)-5-[(5,6-diamino-1,3-diazinan-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]urea
CID 67989163
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 90367739
1-[3-[[(2R,3S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 126709532
N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide
CID 77439688
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 155558010
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 57406960
1-[3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[3,2-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 161187960
1-[3-[[(2R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 147964399
1-[3-[[(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 73265340
1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea
CID 130437313
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 130228103) is 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCN(C[C@H]2O[C@@H](N)[C@H](O)[C@@H]2O)C2CCC2)cc1.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is QJDYZHDYZDOGRN-XRXFAXGQSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-23(2,3)15-8-10-16(11-9-15)26-22(30)25-12-5-13-27(17-6-4-7-17)14-18-19(28)20(29)21(24)31-18/h8-11,17-21,28-29H,4-7,12-14,24H2,1-3H3,(H2,25,26,30)/t18-,19-,20-,21-/m1/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 434.58 g/mol, XLogP of 1.76, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-amino-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 130228103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).