2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C27H34N2O4 — CID 67665555

IUPAC2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1cc(C)cc(-n2ccc3cc(C(C)(CCCNC(=O)OC(C)(C)C)C(=O)O)ccc32)c1
InChIInChI=1S/C27H34N2O4/c1-18-14-19(2)16-22(15-18)29-13-10-20-17-21(8-9-23(20)29)27(6,24(30)31)11-7-12-28-25(32)33-26(3,4)5/h8-10,13-17H,7,11-12H2,1-6H3,(H,28,32)(H,30,31)
InChIKeyBQIIYBSVPNOFSS-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.89
Rot. Bonds7

About 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 67665555) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID67665555
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCc1cc(C)cc(-n2ccc3cc(C(C)(CCCNC(=O)OC(C)(C)C)C(=O)O)ccc32)c1
InChIInChI=1S/C27H34N2O4/c1-18-14-19(2)16-22(15-18)29-13-10-20-17-21(8-9-23(20)29)27(6,24(30)31)11-7-12-28-25(32)33-26(3,4)5/h8-10,13-17H,7,11-12H2,1-6H3,(H,28,32)(H,30,31)
InChIKeyBQIIYBSVPNOFSS-UHFFFAOYSA-N
XLogP5.89
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

ethyl 5-amino-2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methylpentanoate
CID 67662616
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
diethyl 2-(6-methoxynaphthalen-2-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]propanedioate
CID 67694991
methyl 5-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-3-carboxylate
CID 70118140
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-(5-nitroindol-1-yl)pyrimidin-4-yl]carbamic acid
CID 69042558
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-7-carboxylic acid
CID 70163739
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 67665555) is 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is Cc1cc(C)cc(-n2ccc3cc(C(C)(CCCNC(=O)OC(C)(C)C)C(=O)O)ccc32)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is BQIIYBSVPNOFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-18-14-19(2)16-22(15-18)29-13-10-20-17-21(8-9-23(20)29)27(6,24(30)31)11-7-12-28-25(32)33-26(3,4)5/h8-10,13-17H,7,11-12H2,1-6H3,(H,28,32)(H,30,31).
What are the key properties of 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)indol-5-yl]-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 67665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).