2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate

C31H45N3O4 — CID 69078670

IUPAC2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate
SMILESCC(C)COC(=O)CN(C)CCC1CCC(NC(=O)N[C@@H](C)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H45N3O4/c1-23(2)22-38-29(35)21-34(4)20-19-25-15-17-28(18-16-25)33-30(36)32-24(3)31(37,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-14,23-25,28,37H,15-22H2,1-4H3,(H2,32,33,36)/t24-,25?,28?/m0/s1
InChIKeyWPYVYRXQOQIACZ-UBWKCHSSSA-N
MW523.72 g/mol
LogP4.69
Rot. Bonds12

About 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate

2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate (PubChem CID 69078670) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate
PubChem CID69078670
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate
SMILESCC(C)COC(=O)CN(C)CCC1CCC(NC(=O)N[C@@H](C)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H45N3O4/c1-23(2)22-38-29(35)21-34(4)20-19-25-15-17-28(18-16-25)33-30(36)32-24(3)31(37,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-14,23-25,28,37H,15-22H2,1-4H3,(H2,32,33,36)/t24-,25?,28?/m0/s1
InChIKeyWPYVYRXQOQIACZ-UBWKCHSSSA-N
XLogP4.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate with MolForge

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Related Compounds

1-[4-[2-(benzylamino)ethyl]cyclohexyl]-3-(1-hydroxy-1,1-diphenylpropan-2-yl)urea
CID 73061113
1-[4-[2-(9H-fluoren-9-ylamino)ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11526943
1-[4-[2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11641933
1-[4-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 11598713
1-[4-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea
CID 51023472
1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-[4-[2-(2-phenylpiperidin-1-yl)ethyl]cyclohexyl]urea
CID 69080828
N-(1-hydroxy-1,1-diphenylpropan-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 156609416
1-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
CID 91464277
[(1R,5S)-8-[2-[4-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]carbamoylamino]cyclohexyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 11592816
1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea
CID 89145990
1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[(2S)-1-cyano-1,1-diphenylpropan-2-yl]urea
CID 11706448
1-(1-cyano-1,1-diphenylpropan-2-yl)-3-[4-(1,3-dioxolan-2-ylmethyl)cyclohexyl]urea
CID 76639179

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate?
The IUPAC name of 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate (CID 69078670) is 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate?
The canonical SMILES for 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate is CC(C)COC(=O)CN(C)CCC1CCC(NC(=O)N[C@@H](C)C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate?
The InChIKey is WPYVYRXQOQIACZ-UBWKCHSSSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-23(2)22-38-29(35)21-34(4)20-19-25-15-17-28(18-16-25)33-30(36)32-24(3)31(37,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-14,23-25,28,37H,15-22H2,1-4H3,(H2,32,33,36)/t24-,25?,28?/m0/s1.
What are the key properties of 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate?
2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate has a molecular weight of 523.72 g/mol, XLogP of 4.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-[4-[[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]carbamoylamino]cyclohexyl]ethyl-methylamino]acetate is sourced from PubChem (CID 69078670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).