ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol

C34H57N3O5S2 — CID 142601603

IUPACethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
SMILESCC.CCOC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CC(C)C)OC)n1.CS
InChIInChI=1S/C31H47N3O5S.C2H6.CH4S/c1-9-39-31(37)22(6)16-24(17-23-13-11-10-12-14-23)32-29(36)25-19-40-30(33-25)27(38-8)18-26(21(4)5)34(7)28(35)15-20(2)3;2*1-2/h10-14,19-22,24,26-27H,9,15-18H2,1-8H3,(H,32,36);1-2H3;2H,1H3
InChIKeyPZMZYMDAPDJONA-UHFFFAOYSA-N
MW651.98 g/mol
LogP7.25
Rot. Bonds16

About ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol

ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol (PubChem CID 142601603) has the molecular formula C34H57N3O5S2 and a molecular weight of 651.98 g/mol. Its IUPAC name is ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol.

Molecular Properties

Compound Nameethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
PubChem CID142601603
Molecular FormulaC34H57N3O5S2
Molecular Weight651.98 g/mol
Exact Mass651.37
IUPAC Nameethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol
SMILESCC.CCOC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CC(C)C)OC)n1.CS
InChIInChI=1S/C31H47N3O5S.C2H6.CH4S/c1-9-39-31(37)22(6)16-24(17-23-13-11-10-12-14-23)32-29(36)25-19-40-30(33-25)27(38-8)18-26(21(4)5)34(7)28(35)15-20(2)3;2*1-2/h10-14,19-22,24,26-27H,9,15-18H2,1-8H3,(H,32,36);1-2H3;2H,1H3
InChIKeyPZMZYMDAPDJONA-UHFFFAOYSA-N
XLogP7.25
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol with MolForge

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Related Compounds

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516317
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 130343267
4-O-tert-butyl 1-O-[(1R,3R)-1-[4-[[(2R,4S)-5-ethoxy-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]pentyl] (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 160665504
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
methyl 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-fluorophenyl)-2-methylpentanoate
CID 145146380
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-naphthalen-2-ylpentanoate
CID 156516344
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-aminobutanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 158558891
ethyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-4-[(2R)-1-methylpiperidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 158585217
prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 130382831
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(3S)-2-amino-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118447359
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-3,3-dimethyl-2-[6-(methylamino)hexanoylamino]butanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516151

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol?
The IUPAC name of ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol (CID 142601603) is ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol.
What is the SMILES notation for ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol?
The canonical SMILES for ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol is CC.CCOC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(C(CC(C(C)C)N(C)C(=O)CC(C)C)OC)n1.CS.
What is the InChIKey of ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol?
The InChIKey is PZMZYMDAPDJONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5S.C2H6.CH4S/c1-9-39-31(37)22(6)16-24(17-23-13-11-10-12-14-23)32-29(36)25-19-40-30(33-25)27(38-8)18-26(21(4)5)34(7)28(35)15-20(2)3;2*1-2/h10-14,19-22,24,26-27H,9,15-18H2,1-8H3,(H,32,36);1-2H3;2H,1H3.
What are the key properties of ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol?
ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol has a molecular weight of 651.98 g/mol, XLogP of 7.25, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[[2-[1-methoxy-4-methyl-3-[methyl(3-methylbutanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate;methanethiol is sourced from PubChem (CID 142601603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).