[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C42H58N6O6 — CID 66793694

IUPAC[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCNc1ccc(C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H58N6O6/c1-42(2,3)54-41(53)46(6)27-13-26-45(5)39(50)33-19-21-34(22-20-33)43-25-12-18-38(49)44(4)30-31-47-28-23-35(24-29-47)48(40(51)52)37-17-11-10-16-36(37)32-14-8-7-9-15-32/h7-11,14-17,19-22,35,43H,12-13,18,23-31H2,1-6H3,(H,51,52)
InChIKeyLUOKVBXXJPNPJN-UHFFFAOYSA-N
MW742.96 g/mol
LogP6.98
Rot. Bonds16

About [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 66793694) has the molecular formula C42H58N6O6 and a molecular weight of 742.96 g/mol. Its IUPAC name is [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
PubChem CID66793694
Molecular FormulaC42H58N6O6
Molecular Weight742.96 g/mol
Exact Mass742.44
IUPAC Name[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCNc1ccc(C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H58N6O6/c1-42(2,3)54-41(53)46(6)27-13-26-45(5)39(50)33-19-21-34(22-20-33)43-25-12-18-38(49)44(4)30-31-47-28-23-35(24-29-47)48(40(51)52)37-17-11-10-16-36(37)32-14-8-7-9-15-32/h7-11,14-17,19-22,35,43H,12-13,18,23-31H2,1-6H3,(H,51,52)
InChIKeyLUOKVBXXJPNPJN-UHFFFAOYSA-N
XLogP6.98
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.96
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 66793781
[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 87153646
[1-[2-[4-[4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]butanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
CID 140578280
[2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
CID 66793745
[1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(2S)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(4-fluorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid;trihydrochloride
CID 173019060
[1-[2-[6-[4-[4-[[2-[(2S)-1'-[2-[(5S)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]butyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 173019065
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 175096225
[1-[2-[6-[4-[2-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 87153610
[1-[2-[6-[4-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl-cyclopropylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 87153534
[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671473
[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 66799526
tert-butyl 4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]-1,4-diazepane-1-carboxylate
CID 123966372

Frequently Asked Questions

What is the IUPAC name of [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The IUPAC name of [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 66793694) is [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The canonical SMILES for [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCNc1ccc(C(=O)N(C)CCCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The InChIKey is LUOKVBXXJPNPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N6O6/c1-42(2,3)54-41(53)46(6)27-13-26-45(5)39(50)33-19-21-34(22-20-33)43-25-12-18-38(49)44(4)30-31-47-28-23-35(24-29-47)48(40(51)52)37-17-11-10-16-36(37)32-14-8-7-9-15-32/h7-11,14-17,19-22,35,43H,12-13,18,23-31H2,1-6H3,(H,51,52).
What are the key properties of [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 742.96 g/mol, XLogP of 6.98, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 66793694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).