2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid

C38H41N3O4 — CID 68915470

IUPAC2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CCc4c[nH]c5ccccc45)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C38H41N3O4/c1-38(2,3)27-14-17-28(18-15-27)45-29-16-12-25-21-35(40-34(31(25)22-29)20-24-8-4-5-9-24)36(42)41-33(37(43)44)19-13-26-23-39-32-11-7-6-10-30(26)32/h6-7,10-12,14-18,21-24,33,39H,4-5,8-9,13,19-20H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyQYVJTLYXWMHXEF-UHFFFAOYSA-N
MW603.76 g/mol
LogP8.35
Rot. Bonds10

About 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid

2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 68915470) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID68915470
Molecular FormulaC38H41N3O4
Molecular Weight603.76 g/mol
Exact Mass603.31
IUPAC Name2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CCc4c[nH]c5ccccc45)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C38H41N3O4/c1-38(2,3)27-14-17-28(18-15-27)45-29-16-12-25-21-35(40-34(31(25)22-29)20-24-8-4-5-9-24)36(42)41-33(37(43)44)19-13-26-23-39-32-11-7-6-10-30(26)32/h6-7,10-12,14-18,21-24,33,39H,4-5,8-9,13,19-20H2,1-3H3,(H,41,42)(H,43,44)
InChIKeyQYVJTLYXWMHXEF-UHFFFAOYSA-N
XLogP8.35
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid with MolForge

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Related Compounds

2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoic acid
CID 68973616
methyl 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(2,5-dichlorothiophen-3-yl)propanoate
CID 69413973
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
CID 86597133
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
CID 70339333
3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
CID 68971661
N-[(5-bromothiophen-2-yl)methyl]-7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carboxamide
CID 173186406
(2S)-2-[[1-(cyclopentylmethyl)-7-(4-propan-2-ylcyclohexyl)oxyisoquinoline-3-carbonyl]amino]-3-(5-propan-2-ylthiophen-2-yl)propanoic acid
CID 11956563
4-[[6-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68866818
4-[[1-(cyclopentylmethyl)-7-[4-(2-methylpropyl)phenoxy]isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 68868145
methyl 2-[[7-(4-tert-butylcyclohexyl)oxy-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylthiophen-2-yl)propanoate
CID 68971188
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid (CID 68915470) is 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CCc4c[nH]c5ccccc45)C(=O)O)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is QYVJTLYXWMHXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-38(2,3)27-14-17-28(18-15-27)45-29-16-12-25-21-35(40-34(31(25)22-29)20-24-8-4-5-9-24)36(42)41-33(37(43)44)19-13-26-23-39-32-11-7-6-10-30(26)32/h6-7,10-12,14-18,21-24,33,39H,4-5,8-9,13,19-20H2,1-3H3,(H,41,42)(H,43,44).
What are the key properties of 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid?
2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 603.76 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 68915470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).