S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate

C31H48N4O4S3 — CID 145152517

IUPACS-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H](C)CC(=O)NCc1nc(C2=NC(C)(C(=O)NC(C(C)=O)C(C)C)CS2)cs1
InChIInChI=1S/C31H48N4O4S3/c1-7-8-9-10-11-15-27(38)40-16-13-12-14-22(4)17-25(37)32-18-26-33-24(19-41-26)29-35-31(6,20-42-29)30(39)34-28(21(2)3)23(5)36/h12,14,19,21-22,28H,7-11,13,15-18,20H2,1-6H3,(H,32,37)(H,34,39)/b14-12+/t22-,28?,31?/m1/s1
InChIKeyUJMGVJKVDJWTDX-YLJXSEPGSA-N
MW636.95 g/mol
LogP6.33
Rot. Bonds19

About S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate

S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate (PubChem CID 145152517) has the molecular formula C31H48N4O4S3 and a molecular weight of 636.95 g/mol. Its IUPAC name is S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate
PubChem CID145152517
Molecular FormulaC31H48N4O4S3
Molecular Weight636.95 g/mol
Exact Mass636.28
IUPAC NameS-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H](C)CC(=O)NCc1nc(C2=NC(C)(C(=O)NC(C(C)=O)C(C)C)CS2)cs1
InChIInChI=1S/C31H48N4O4S3/c1-7-8-9-10-11-15-27(38)40-16-13-12-14-22(4)17-25(37)32-18-26-33-24(19-41-26)29-35-31(6,20-42-29)30(39)34-28(21(2)3)23(5)36/h12,14,19,21-22,28H,7-11,13,15-18,20H2,1-6H3,(H,32,37)(H,34,39)/b14-12+/t22-,28?,31?/m1/s1
InChIKeyUJMGVJKVDJWTDX-YLJXSEPGSA-N
XLogP6.33
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.95
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[[1-[[2-[[[(E,3S)-3-methyl-7-octanoylsulfanylhept-4-enoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]cyclopropanecarbonyl]amino]butanoic acid
CID 147321707
(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 158001982
(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158001981
S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
CID 78116590
S-[(E)-4-[(5S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 177447074
S-[(E)-4-[(5R,8S,11R)-12,12-difluoro-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155511127
S-[(E)-4-[(8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 145152530
2-amino-3-methylbutanoic acid;2-amino-2-methyl-3-sulfopropanoic acid;hydroperoxyethane;2-hydroxybutanedioic acid;S-[(E)-4-(5-methyl-6,9,13-trioxo-8-prop-1-en-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
CID 162280749
S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate
CID 118516307
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
S-[(E,5S)-5-methyl-7-[[4-[[methyl-[(2R)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]methyl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] methanethioate
CID 143928868
S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155559536

Frequently Asked Questions

What is the IUPAC name of S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate?
The IUPAC name of S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate (CID 145152517) is S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate.
What is the SMILES notation for S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate?
The canonical SMILES for S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H](C)CC(=O)NCc1nc(C2=NC(C)(C(=O)NC(C(C)=O)C(C)C)CS2)cs1.
What is the InChIKey of S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate?
The InChIKey is UJMGVJKVDJWTDX-YLJXSEPGSA-N. The full InChI is InChI=1S/C31H48N4O4S3/c1-7-8-9-10-11-15-27(38)40-16-13-12-14-22(4)17-25(37)32-18-26-33-24(19-41-26)29-35-31(6,20-42-29)30(39)34-28(21(2)3)23(5)36/h12,14,19,21-22,28H,7-11,13,15-18,20H2,1-6H3,(H,32,37)(H,34,39)/b14-12+/t22-,28?,31?/m1/s1.
What are the key properties of S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate?
S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate has a molecular weight of 636.95 g/mol, XLogP of 6.33, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E,5S)-5-methyl-7-[[4-[4-methyl-4-[(2-methyl-4-oxopentan-3-yl)carbamoyl]-5H-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] octanethioate is sourced from PubChem (CID 145152517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).