(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid

C36H40N2O5 — CID 18457650

IUPAC(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid
SMILESC=C(C)c1ccc(C[C@H](NC(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3c(CC3CCCC3)n2)C(=O)O)o1
InChIInChI=1S/C36H40N2O5/c1-22(2)33-17-16-28(43-33)21-32(35(40)41)38-34(39)31-19-24-10-13-27(42-26-14-11-25(12-15-26)36(3,4)5)20-29(24)30(37-31)18-23-8-6-7-9-23/h10-17,19-20,23,32H,1,6-9,18,21H2,2-5H3,(H,38,39)(H,40,41)/t32-/m0/s1
InChIKeyNPNXPQVEOYEADD-YTTGMZPUSA-N
MW580.73 g/mol
LogP8.11
Rot. Bonds10

About (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid

(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid (PubChem CID 18457650) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid
PubChem CID18457650
Molecular FormulaC36H40N2O5
Molecular Weight580.73 g/mol
Exact Mass580.29
IUPAC Name(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid
SMILESC=C(C)c1ccc(C[C@H](NC(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3c(CC3CCCC3)n2)C(=O)O)o1
InChIInChI=1S/C36H40N2O5/c1-22(2)33-17-16-28(43-33)21-32(35(40)41)38-34(39)31-19-24-10-13-27(42-26-14-11-25(12-15-26)36(3,4)5)20-29(24)30(37-31)18-23-8-6-7-9-23/h10-17,19-20,23,32H,1,6-9,18,21H2,2-5H3,(H,38,39)(H,40,41)/t32-/m0/s1
InChIKeyNPNXPQVEOYEADD-YTTGMZPUSA-N
XLogP8.11
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid (CID 18457650) is (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid is C=C(C)c1ccc(C[C@H](NC(=O)c2cc3ccc(Oc4ccc(C(C)(C)C)cc4)cc3c(CC3CCCC3)n2)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid?
The InChIKey is NPNXPQVEOYEADD-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H40N2O5/c1-22(2)33-17-16-28(43-33)21-32(35(40)41)38-34(39)31-19-24-10-13-27(42-26-14-11-25(12-15-26)36(3,4)5)20-29(24)30(37-31)18-23-8-6-7-9-23/h10-17,19-20,23,32H,1,6-9,18,21H2,2-5H3,(H,38,39)(H,40,41)/t32-/m0/s1.
What are the key properties of (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid?
(2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(5-prop-1-en-2-ylfuran-2-yl)propanoic acid is sourced from PubChem (CID 18457650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).