3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C36H38N4O6 — CID 23549646

IUPAC3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CC2)C3=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H38N4O6/c41-32(42)18-19-37-33(43)27-10-8-24(9-11-27)21-39(29-15-12-26(13-16-29)25-4-2-1-3-5-25)36(46)38-28-14-17-30-31(20-28)35(45)40(34(30)44)22-23-6-7-23/h8-17,20,23,25H,1-7,18-19,21-22H2,(H,37,43)(H,38,46)(H,41,42)
InChIKeyGTQYWFVLEHVJLW-UHFFFAOYSA-N
MW622.72 g/mol
LogP6.18
Rot. Bonds11

About 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23549646) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID23549646
Molecular FormulaC36H38N4O6
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Name3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CC2)C3=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C36H38N4O6/c41-32(42)18-19-37-33(43)27-10-8-24(9-11-27)21-39(29-15-12-26(13-16-29)25-4-2-1-3-5-25)36(46)38-28-14-17-30-31(20-28)35(45)40(34(30)44)22-23-6-7-23/h8-17,20,23,25H,1-7,18-19,21-22H2,(H,37,43)(H,38,46)(H,41,42)
InChIKeyGTQYWFVLEHVJLW-UHFFFAOYSA-N
XLogP6.18
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(4-((3-(4-butylphenyl)-1-(2,3-dihydro-1H-inden-2-yl)ureido)methyl)benzamido)propanoic acid
CID 16100336
3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 56666912
3-{1,3-dioxo-5-[(3-phenylpropanoyl)amino]-1,3-dihydro-2H-isoindol-2-yl}propanoic acid
CID 1307951
3-[5-(2-Methylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
CID 803966
trans-3-(4-((1-(4-Tert-butylcyclohexyl)-3-(4-(diethylcarbamoyl)phenyl)ureido)methyl)benzamido)propanoic acid
CID 16100301
N-[4-[(3-aminophenyl)methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509730
N-[4-[1-[3-(dimethylamino)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510089
N-(4-{[6-(benzoylamino)hexyl]carbamoyl}phenyl)-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57510107
N-[4-({4-[(benzoylamino)methyl]benzyl}carbamoyl)phenyl]-5-fluoro-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57510108
N-[4-[[3-(methylcarbamoyl)phenyl]carbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510922
3-[5-(3-Cyclohexylpropanoylamino)-1,3-dioxoisoindol-2-yl]propanoic acid
CID 1026394
3-{5-[(diphenylacetyl)amino]-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}propanoic acid
CID 2204372

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 23549646) is 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CC2)C3=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GTQYWFVLEHVJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O6/c41-32(42)18-19-37-33(43)27-10-8-24(9-11-27)21-39(29-15-12-26(13-16-29)25-4-2-1-3-5-25)36(46)38-28-14-17-30-31(20-28)35(45)40(34(30)44)22-23-6-7-23/h8-17,20,23,25H,1-7,18-19,21-22H2,(H,37,43)(H,38,46)(H,41,42).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 622.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[[2-(cyclopropylmethyl)-1,3-dioxoisoindol-5-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23549646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).