1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

C26H42N4O4 — CID 26791318

IUPAC1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCC(C)(NC(=O)N[C@H]1CCCC[C@@H]1O)c1cccc(C(C)(C)NC(=O)N[C@@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C26H42N4O4/c1-25(2,29-23(33)27-19-12-5-7-14-21(19)31)17-10-9-11-18(16-17)26(3,4)30-24(34)28-20-13-6-8-15-22(20)32/h9-11,16,19-22,31-32H,5-8,12-15H2,1-4H3,(H2,27,29,33)(H2,28,30,34)/t19-,20+,21-,22-/m0/s1
InChIKeyBSNFLDFWUKQDRJ-LRSLUSHPSA-N
MW474.65 g/mol
LogP3.36
Rot. Bonds6

About 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (PubChem CID 26791318) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
PubChem CID26791318
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Name1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCC(C)(NC(=O)N[C@H]1CCCC[C@@H]1O)c1cccc(C(C)(C)NC(=O)N[C@@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C26H42N4O4/c1-25(2,29-23(33)27-19-12-5-7-14-21(19)31)17-10-9-11-18(16-17)26(3,4)30-24(34)28-20-13-6-8-15-22(20)32/h9-11,16,19-22,31-32H,5-8,12-15H2,1-4H3,(H2,27,29,33)(H2,28,30,34)/t19-,20+,21-,22-/m0/s1
InChIKeyBSNFLDFWUKQDRJ-LRSLUSHPSA-N
XLogP3.36
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cycloheptyl-3-(2-phenylpropan-2-yl)urea
CID 110469316
1-(3-chlorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 3449806
1-cyclopentyl-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 110469730
2-methyl-N-[2-[3-[2-(propan-2-ylcarbamoylamino)propan-2-yl]phenyl]propan-2-yl]propanamide
CID 129087089
4-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 25184207
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-[3-[2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)propan-2-yl]phenyl]propan-2-yl]urea
CID 27060599
1-(2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110933203
1-(2-hydroxycyclohexyl)-3-pyridin-2-ylurea
CID 51105726
1-cycloheptyl-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 113216151
1-(2-hydroxycyclohexyl)-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 62359300
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (CID 26791318) is 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is CC(C)(NC(=O)N[C@H]1CCCC[C@@H]1O)c1cccc(C(C)(C)NC(=O)N[C@@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The InChIKey is BSNFLDFWUKQDRJ-LRSLUSHPSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-25(2,29-23(33)27-19-12-5-7-14-21(19)31)17-10-9-11-18(16-17)26(3,4)30-24(34)28-20-13-6-8-15-22(20)32/h9-11,16,19-22,31-32H,5-8,12-15H2,1-4H3,(H2,27,29,33)(H2,28,30,34)/t19-,20+,21-,22-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea has a molecular weight of 474.65 g/mol, XLogP of 3.36, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclohexyl]-3-[2-[3-[2-[[(1R,2S)-2-hydroxycyclohexyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 26791318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).