3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H45N3O6S — CID 20584971

IUPAC3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCS(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C32H45N3O6S/c1-5-6-19-42(41)27-17-13-25(14-18-27)34-31(40)35(26-15-11-24(12-16-26)32(2,3)4)21-22-7-9-23(10-8-22)29(37)33-20-28(36)30(38)39/h7-10,13-14,17-18,24,26,28,36H,5-6,11-12,15-16,19-21H2,1-4H3,(H,33,37)(H,34,40)(H,38,39)
InChIKeyXRLMBRNZYVJVRC-UHFFFAOYSA-N
MW599.79 g/mol
LogP5.41
Rot. Bonds12

About 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 20584971) has the molecular formula C32H45N3O6S and a molecular weight of 599.79 g/mol. Its IUPAC name is 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID20584971
Molecular FormulaC32H45N3O6S
Molecular Weight599.79 g/mol
Exact Mass599.30
IUPAC Name3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCCCCS(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C32H45N3O6S/c1-5-6-19-42(41)27-17-13-25(14-18-27)34-31(40)35(26-15-11-24(12-16-26)32(2,3)4)21-22-7-9-23(10-8-22)29(37)33-20-28(36)30(38)39/h7-10,13-14,17-18,24,26,28,36H,5-6,11-12,15-16,19-21H2,1-4H3,(H,33,37)(H,34,40)(H,38,39)
InChIKeyXRLMBRNZYVJVRC-UHFFFAOYSA-N
XLogP5.41
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-[(4-methylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062517
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062662
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl]methylamino]propanoic acid
CID 68909002
3-[[5-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]-2-hydroxypropanoic acid
CID 11950796
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 20584971) is 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CCCCS(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is XRLMBRNZYVJVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O6S/c1-5-6-19-42(41)27-17-13-25(14-18-27)34-31(40)35(26-15-11-24(12-16-26)32(2,3)4)21-22-7-9-23(10-8-22)29(37)33-20-28(36)30(38)39/h7-10,13-14,17-18,24,26,28,36H,5-6,11-12,15-16,19-21H2,1-4H3,(H,33,37)(H,34,40)(H,38,39).
What are the key properties of 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 599.79 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-tert-butylcyclohexyl)-[(4-butylsulfinylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 20584971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).