2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid

C34H38N4O6S — CID 70208781

IUPAC2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCNC(=O)/C=C/c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(C(=O)O)C(C)O)cc2)cc1
InChIInChI=1S/C34H38N4O6S/c1-3-4-5-6-19-36-28(40)18-11-23-9-12-25(13-10-23)32-31(38-33(45-32)27-8-7-20-35-27)24-14-16-26(17-15-24)44-21-29(41)37-30(22(2)39)34(42)43/h7-18,20,22,30,35,39H,3-6,19,21H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)/b18-11+
InChIKeyHZSUMDAXIXMNJK-WOJGMQOQSA-N
MW630.77 g/mol
LogP5.51
Rot. Bonds16

About 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid

2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 70208781) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid
PubChem CID70208781
Molecular FormulaC34H38N4O6S
Molecular Weight630.77 g/mol
Exact Mass630.25
IUPAC Name2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid
SMILESCCCCCCNC(=O)/C=C/c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(C(=O)O)C(C)O)cc2)cc1
InChIInChI=1S/C34H38N4O6S/c1-3-4-5-6-19-36-28(40)18-11-23-9-12-25(13-10-23)32-31(38-33(45-32)27-8-7-20-35-27)24-14-16-26(17-15-24)44-21-29(41)37-30(22(2)39)34(42)43/h7-18,20,22,30,35,39H,3-6,19,21H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)/b18-11+
InChIKeyHZSUMDAXIXMNJK-WOJGMQOQSA-N
XLogP5.51
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid (CID 70208781) is 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid is CCCCCCNC(=O)/C=C/c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)NC(C(=O)O)C(C)O)cc2)cc1.
What is the InChIKey of 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is HZSUMDAXIXMNJK-WOJGMQOQSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-3-4-5-6-19-36-28(40)18-11-23-9-12-25(13-10-23)32-31(38-33(45-32)27-8-7-20-35-27)24-14-16-26(17-15-24)44-21-29(41)37-30(22(2)39)34(42)43/h7-18,20,22,30,35,39H,3-6,19,21H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)/b18-11+.
What are the key properties of 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 630.77 g/mol, XLogP of 5.51, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[5-[4-[(E)-3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 70208781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).