4-[[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 70208945

IUPAC4-[[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)NCC(O)CC(=O)O)cc2)cc1
InChIInChI=1S/C34H38N4O6S/c1-2-3-4-5-18-36-29(40)17-10-23-8-11-25(12-9-23)33-32(38-34(45-33)28-7-6-19-35-28)24-13-15-27(16-14-24)44-22-30(41)37-21-26(39)20-31(42)43/h6-17,19,26,35,39H,2-5,18,20-22H2,1H3,(H,36,40)(H,37,41)(H,42,43)/b17-10+
InChIKeyLOMGILLHOMVHLR-LICLKQGHSA-N
MW630.77 g/mol
LogP5.51
Rot. Bonds17

About 4-[[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

4-[[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 70208945) has the molecular formula C34H38N4O6S and a molecular weight of 630.77 g/mol. Its IUPAC name is 4-[[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 Name4-[[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 CID70208945
Molecular FormulaC34H38N4O6S
Molecular Weight630.77 g/mol
Exact Mass630.25
IUPAC Name4-[[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)NCC(O)CC(=O)O)cc2)cc1
InChIInChI=1S/C34H38N4O6S/c1-2-3-4-5-18-36-29(40)17-10-23-8-11-25(12-9-23)33-32(38-34(45-33)28-7-6-19-35-28)24-13-15-27(16-14-24)44-22-30(41)37-21-26(39)20-31(42)43/h6-17,19,26,35,39H,2-5,18,20-22H2,1H3,(H,36,40)(H,37,41)(H,42,43)/b17-10+
InChIKeyLOMGILLHOMVHLR-LICLKQGHSA-N
XLogP5.51
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
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 4-[[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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Related Compounds

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
2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 70208846
2-[4-[5-[4-[(E)-3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-pyridin-3-yl-1H-imidazol-4-yl]phenoxy]acetic acid
CID 70249824
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
3-[4-[4-[4-(carboxymethoxy)phenyl]-5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 70249240
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
3-[4-[5-[4-(carboxymethoxy)phenyl]-4-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-1-methylimidazol-2-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 70249383
2-[4-[2-[4-[4,5-bis[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1H-imidazol-2-yl]phenyl]-4-[4-[2-(dodecylamino)-2-oxoethoxy]phenyl]-1H-imidazol-5-yl]phenoxy]-N-dodecylacetamide
CID 102396045
tert-butyl 3-[3-[4-[5-[4-[(E)-3-(hexadecylamino)-3-oxoprop-1-enyl]phenyl]-1H-imidazol-4-yl]phenyl]prop-2-enoylamino]propanoate
CID 142088167
2-[4-[5-[4-[3-(dodecylamino)-3-oxoprop-1-enyl]phenyl]-2-[4-[5-(1H-imidazol-2-yloxycarbonyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylimidazol-4-yl]phenoxy]acetic acid
CID 70249380
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199

Frequently Asked Questions

What is the IUPAC name of 4-[[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 4-[[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 70208945) is 4-[[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 4-[[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 4-[[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)NCC(O)CC(=O)O)cc2)cc1.
What is the InChIKey of 4-[[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 LOMGILLHOMVHLR-LICLKQGHSA-N. The full InChI is InChI=1S/C34H38N4O6S/c1-2-3-4-5-18-36-29(40)17-10-23-8-11-25(12-9-23)33-32(38-34(45-33)28-7-6-19-35-28)24-13-15-27(16-14-24)44-22-30(41)37-21-26(39)20-31(42)43/h6-17,19,26,35,39H,2-5,18,20-22H2,1H3,(H,36,40)(H,37,41)(H,42,43)/b17-10+.
What are the key properties of 4-[[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?
4-[[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, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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 70208945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).