3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C36H39FN4O6 — CID 20584785

IUPAC3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCCCN1C(=O)c2ccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)C(=O)O)cc3)c3ccc(C4CCCCC4)cc3)cc2C1=O
InChIInChI=1S/C36H39FN4O6/c1-2-3-19-40-33(43)29-18-15-27(20-30(29)34(40)44)39-36(47)41(28-16-13-25(14-17-28)24-7-5-4-6-8-24)22-23-9-11-26(12-10-23)32(42)38-21-31(37)35(45)46/h9-18,20,24,31H,2-8,19,21-22H2,1H3,(H,38,42)(H,39,47)(H,45,46)
InChIKeyYIHIBEIJUYPJEU-UHFFFAOYSA-N
MW642.73 g/mol
LogP6.52
Rot. Bonds12

About 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584785) has the molecular formula C36H39FN4O6 and a molecular weight of 642.73 g/mol. Its IUPAC name is 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584785
Molecular FormulaC36H39FN4O6
Molecular Weight642.73 g/mol
Exact Mass642.29
IUPAC Name3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCCCN1C(=O)c2ccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)C(=O)O)cc3)c3ccc(C4CCCCC4)cc3)cc2C1=O
InChIInChI=1S/C36H39FN4O6/c1-2-3-19-40-33(43)29-18-15-27(20-30(29)34(40)44)39-36(47)41(28-16-13-25(14-17-28)24-7-5-4-6-8-24)22-23-9-11-26(12-10-23)32(42)38-21-31(37)35(45)46/h9-18,20,24,31H,2-8,19,21-22H2,1H3,(H,38,42)(H,39,47)(H,45,46)
InChIKeyYIHIBEIJUYPJEU-UHFFFAOYSA-N
XLogP6.52
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549646
(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10121065
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
CID 158814604
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584785) is 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CCCCN1C(=O)c2ccc(NC(=O)N(Cc3ccc(C(=O)NCC(F)C(=O)O)cc3)c3ccc(C4CCCCC4)cc3)cc2C1=O.
What is the InChIKey of 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is YIHIBEIJUYPJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O6/c1-2-3-19-40-33(43)29-18-15-27(20-30(29)34(40)44)39-36(47)41(28-16-13-25(14-17-28)24-7-5-4-6-8-24)22-23-9-11-26(12-10-23)32(42)38-21-31(37)35(45)46/h9-18,20,24,31H,2-8,19,21-22H2,1H3,(H,38,42)(H,39,47)(H,45,46).
What are the key properties of 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 642.73 g/mol, XLogP of 6.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).