(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid

C34H38N2O4 — CID 70997054

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@H](C(=O)O)C4C=CC=CC4)nc(C4CCCCC4)c3c2)cc1
InChIInChI=1S/C34H38N2O4/c1-34(2,3)25-15-18-26(19-16-25)40-27-17-14-24-20-29(35-30(28(24)21-27)22-10-6-4-7-11-22)32(37)36-31(33(38)39)23-12-8-5-9-13-23/h5,8-9,12,14-23,31H,4,6-7,10-11,13H2,1-3H3,(H,36,37)(H,38,39)/t23?,31-/m0/s1
InChIKeyOSEJZNAZLFULPJ-HPTWYVLESA-N
MW538.69 g/mol
LogP7.69
Rot. Bonds7

About (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid

(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid (PubChem CID 70997054) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid
PubChem CID70997054
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@H](C(=O)O)C4C=CC=CC4)nc(C4CCCCC4)c3c2)cc1
InChIInChI=1S/C34H38N2O4/c1-34(2,3)25-15-18-26(19-16-25)40-27-17-14-24-20-29(35-30(28(24)21-27)22-10-6-4-7-11-22)32(37)36-31(33(38)39)23-12-8-5-9-13-23/h5,8-9,12,14-23,31H,4,6-7,10-11,13H2,1-3H3,(H,36,37)(H,38,39)/t23?,31-/m0/s1
InChIKeyOSEJZNAZLFULPJ-HPTWYVLESA-N
XLogP7.69
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid (CID 70997054) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@H](C(=O)O)C4C=CC=CC4)nc(C4CCCCC4)c3c2)cc1.
What is the InChIKey of (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid?
The InChIKey is OSEJZNAZLFULPJ-HPTWYVLESA-N. The full InChI is InChI=1S/C34H38N2O4/c1-34(2,3)25-15-18-26(19-16-25)40-27-17-14-24-20-29(35-30(28(24)21-27)22-10-6-4-7-11-22)32(37)36-31(33(38)39)23-12-8-5-9-13-23/h5,8-9,12,14-23,31H,4,6-7,10-11,13H2,1-3H3,(H,36,37)(H,38,39)/t23?,31-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid has a molecular weight of 538.69 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(4-tert-butylphenoxy)-1-cyclohexylisoquinoline-3-carbonyl]amino]-2-cyclohexa-2,4-dien-1-ylacetic acid is sourced from PubChem (CID 70997054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).