4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid

C32H42N2O7 — CID 70848578

IUPAC4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid
SMILESCC1CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(OCCCNC(=O)CCC(=O)O)c3)ccc21
InChIInChI=1S/C32H42N2O7/c1-20-14-15-32(5,6)25-18-21(8-10-23(20)25)29(38)34-22-9-11-24(30(39)41-31(2,3)4)26(19-22)40-17-7-16-33-27(35)12-13-28(36)37/h8-11,18-20H,7,12-17H2,1-6H3,(H,33,35)(H,34,38)(H,36,37)
InChIKeyATBNKJXYKKRAPR-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.82
Rot. Bonds11

About 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid

4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid (PubChem CID 70848578) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid
PubChem CID70848578
Molecular FormulaC32H42N2O7
Molecular Weight566.70 g/mol
Exact Mass566.30
IUPAC Name4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid
SMILESCC1CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(OCCCNC(=O)CCC(=O)O)c3)ccc21
InChIInChI=1S/C32H42N2O7/c1-20-14-15-32(5,6)25-18-21(8-10-23(20)25)29(38)34-22-9-11-24(30(39)41-31(2,3)4)26(19-22)40-17-7-16-33-27(35)12-13-28(36)37/h8-11,18-20H,7,12-17H2,1-6H3,(H,33,35)(H,34,38)(H,36,37)
InChIKeyATBNKJXYKKRAPR-UHFFFAOYSA-N
XLogP5.82
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid
CID 59025234
tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 70667948
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 67283586
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187377
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
4-(methylamino)-2-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]benzoic acid
CID 87387539
6-[[3-(3-carboxypropoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]pyridine-3-carboxylic acid
CID 22252722
2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 19048788

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid (CID 70848578) is 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid is CC1CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)OC(C)(C)C)c(OCCCNC(=O)CCC(=O)O)c3)ccc21.
What is the InChIKey of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?
The InChIKey is ATBNKJXYKKRAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-20-14-15-32(5,6)25-18-21(8-10-23(20)25)29(38)34-22-9-11-24(30(39)41-31(2,3)4)26(19-22)40-17-7-16-33-27(35)12-13-28(36)37/h8-11,18-20H,7,12-17H2,1-6H3,(H,33,35)(H,34,38)(H,36,37).
What are the key properties of 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid?
4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid has a molecular weight of 566.70 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(5,8,8-trimethyl-6,7-dihydro-5H-naphthalene-2-carbonyl)amino]phenoxy]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 70848578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).