(2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid

C35H40N4O7S — CID 54414287

IUPAC(2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCNC(=O)C=Cc1ccc(-c2sc(-c3cccn3COC)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1
InChIInChI=1S/C35H40N4O7S/c1-3-4-5-6-19-36-30(41)18-11-24-9-12-26(13-10-24)33-32(38-34(47-33)29-8-7-20-39(29)23-45-2)25-14-16-27(17-15-25)46-22-31(42)37-28(21-40)35(43)44/h7-18,20,28,40H,3-6,19,21-23H2,1-2H3,(H,36,41)(H,37,42)(H,43,44)/t28-/m0/s1
InChIKeyVWHJQFCVQVQRSC-NDEPHWFRSA-N
MW660.79 g/mol
LogP5.20
Rot. Bonds18

About (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 54414287) has the molecular formula C35H40N4O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID54414287
Molecular FormulaC35H40N4O7S
Molecular Weight660.79 g/mol
Exact Mass660.26
IUPAC Name(2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
SMILESCCCCCCNC(=O)C=Cc1ccc(-c2sc(-c3cccn3COC)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1
InChIInChI=1S/C35H40N4O7S/c1-3-4-5-6-19-36-30(41)18-11-24-9-12-26(13-10-24)33-32(38-34(47-33)29-8-7-20-39(29)23-45-2)25-14-16-27(17-15-25)46-22-31(42)37-28(21-40)35(43)44/h7-18,20,28,40H,3-6,19,21-23H2,1-2H3,(H,36,41)(H,37,42)(H,43,44)/t28-/m0/s1
InChIKeyVWHJQFCVQVQRSC-NDEPHWFRSA-N
XLogP5.20
TPSA152.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid (CID 54414287) is (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid is CCCCCCNC(=O)C=Cc1ccc(-c2sc(-c3cccn3COC)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VWHJQFCVQVQRSC-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H40N4O7S/c1-3-4-5-6-19-36-30(41)18-11-24-9-12-26(13-10-24)33-32(38-34(47-33)29-8-7-20-39(29)23-45-2)25-14-16-27(17-15-25)46-22-31(42)37-28(21-40)35(43)44/h7-18,20,28,40H,3-6,19,21-23H2,1-2H3,(H,36,41)(H,37,42)(H,43,44)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 660.79 g/mol, XLogP of 5.20, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[5-[4-[3-(hexylamino)-3-oxoprop-1-enyl]phenyl]-2-[1-(methoxymethyl)pyrrol-2-yl]-1,3-thiazol-4-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 54414287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).