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

C33H35BrN2O4S — CID 11578206

IUPAC(2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(Br)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H35BrN2O4S/c1-33(2,3)22-9-12-23(13-10-22)40-24-11-8-21-17-28(35-27(26(21)18-24)16-20-6-4-5-7-20)31(37)36-29(32(38)39)19-25-14-15-30(34)41-25/h8-15,17-18,20,29H,4-7,16,19H2,1-3H3,(H,36,37)(H,38,39)/t29-/m0/s1
InChIKeyVIRLDGSJIZWDJQ-LJAQVGFWSA-N
MW635.62 g/mol
LogP8.31
Rot. Bonds9

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

(2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 11578206) has the molecular formula C33H35BrN2O4S and a molecular weight of 635.62 g/mol. Its IUPAC name is (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID11578206
Molecular FormulaC33H35BrN2O4S
Molecular Weight635.62 g/mol
Exact Mass634.15
IUPAC Name(2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(Br)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C33H35BrN2O4S/c1-33(2,3)22-9-12-23(13-10-22)40-24-11-8-21-17-28(35-27(26(21)18-24)16-20-6-4-5-7-20)31(37)36-29(32(38)39)19-25-14-15-30(34)41-25/h8-15,17-18,20,29H,4-7,16,19H2,1-3H3,(H,36,37)(H,38,39)/t29-/m0/s1
InChIKeyVIRLDGSJIZWDJQ-LJAQVGFWSA-N
XLogP8.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid (CID 11578206) is (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)N[C@@H](Cc4ccc(Br)s4)C(=O)O)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is VIRLDGSJIZWDJQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35BrN2O4S/c1-33(2,3)22-9-12-23(13-10-22)40-24-11-8-21-17-28(35-27(26(21)18-24)16-20-6-4-5-7-20)31(37)36-29(32(38)39)19-25-14-15-30(34)41-25/h8-15,17-18,20,29H,4-7,16,19H2,1-3H3,(H,36,37)(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid?
(2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 635.62 g/mol, XLogP of 8.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromothiophen-2-yl)-2-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11578206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).