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

C21H32N4O4S2 — CID 143928868

IUPACS-[(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
SMILESCC(=O)CNC(=O)[C@@H](C)N(C)Cc1csc(CNC(=O)C[C@H](C)/C=C/CCSC=O)n1
InChIInChI=1S/C21H32N4O4S2/c1-15(7-5-6-8-30-14-26)9-19(28)22-11-20-24-18(13-31-20)12-25(4)17(3)21(29)23-10-16(2)27/h5,7,13-15,17H,6,8-12H2,1-4H3,(H,22,28)(H,23,29)/b7-5+/t15-,17-/m1/s1
InChIKeyZHGJUEKSOCABBF-NDOICKTLSA-N
MW468.65 g/mol
LogP2.18
Rot. Bonds15

About 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

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 (PubChem CID 143928868) has the molecular formula C21H32N4O4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID143928868
Molecular FormulaC21H32N4O4S2
Molecular Weight468.65 g/mol
Exact Mass468.19
IUPAC NameS-[(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
SMILESCC(=O)CNC(=O)[C@@H](C)N(C)Cc1csc(CNC(=O)C[C@H](C)/C=C/CCSC=O)n1
InChIInChI=1S/C21H32N4O4S2/c1-15(7-5-6-8-30-14-26)9-19(28)22-11-20-24-18(13-31-20)12-25(4)17(3)21(29)23-10-16(2)27/h5,7,13-15,17H,6,8-12H2,1-4H3,(H,22,28)(H,23,29)/b7-5+/t15-,17-/m1/s1
InChIKeyZHGJUEKSOCABBF-NDOICKTLSA-N
XLogP2.18
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[methyl-[(2R)-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]methyl]-1,3-thiazol-2-yl]methylamino]-7-oxohept-3-enyl] methanethioate with MolForge

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Related Compounds

2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanehydrazide
CID 63585043
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
N-[[2-(acetamidomethyl)-1,3-thiazol-4-yl]methyl]-2-chloro-2-fluoroacetamide
CID 167885837
N-methyl-N-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]-1-methylsulfanylpropan-2-amine
CID 112665890
(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
4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentan-2-one
CID 64696462
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 119913071
N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 110359516
ethyl N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 110359539
N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]-3-(4-methylphenyl)propanamide
CID 110357243
N-methyl-N-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]pentan-2-amine
CID 62434002
N-[[4-(diethylaminomethyl)-1,3-thiazol-2-yl]methyl]-2-(4-fluorophenyl)butanamide
CID 110355301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CNC(=O)[C@@H](C)N(C)Cc1csc(CNC(=O)C[C@H](C)/C=C/CCSC=O)n1.
What is the InChIKey of 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?
The InChIKey is ZHGJUEKSOCABBF-NDOICKTLSA-N. The full InChI is InChI=1S/C21H32N4O4S2/c1-15(7-5-6-8-30-14-26)9-19(28)22-11-20-24-18(13-31-20)12-25(4)17(3)21(29)23-10-16(2)27/h5,7,13-15,17H,6,8-12H2,1-4H3,(H,22,28)(H,23,29)/b7-5+/t15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.65 g/mol, XLogP of 2.18, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143928868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).