ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane

C34H57N3O5S — CID 142601570

IUPACethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane
SMILESCC.CCC.COC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(CCC(C(C)C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C29H43N3O5S.C3H8.C2H6/c1-19(2)24(32(7)28(35)37-29(4,5)6)14-15-25-31-23(18-38-25)26(33)30-22(16-20(3)27(34)36-8)17-21-12-10-9-11-13-21;1-3-2;1-2/h9-13,18-20,22,24H,14-17H2,1-8H3,(H,30,33);3H2,1-2H3;1-2H3
InChIKeyJIEXWLCPPMCFTI-UHFFFAOYSA-N
MW619.91 g/mol
LogP7.95
Rot. Bonds12

About ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane

ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane (PubChem CID 142601570) has the molecular formula C34H57N3O5S and a molecular weight of 619.91 g/mol. Its IUPAC name is ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane.

Molecular Properties

Compound Nameethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane
PubChem CID142601570
Molecular FormulaC34H57N3O5S
Molecular Weight619.91 g/mol
Exact Mass619.40
IUPAC Nameethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane
SMILESCC.CCC.COC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(CCC(C(C)C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C29H43N3O5S.C3H8.C2H6/c1-19(2)24(32(7)28(35)37-29(4,5)6)14-15-25-31-23(18-38-25)26(33)30-22(16-20(3)27(34)36-8)17-21-12-10-9-11-13-21;1-3-2;1-2/h9-13,18-20,22,24H,14-17H2,1-8H3,(H,30,33);3H2,1-2H3;1-2H3
InChIKeyJIEXWLCPPMCFTI-UHFFFAOYSA-N
XLogP7.95
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.91
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane with MolForge

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Related Compounds

6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 145146272
methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 156516265
prop-2-enyl (2S,4R)-4-[[2-[(3R)-3-amino-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 132917776
methyl (2S,4R)-4-[[2-[3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516332
methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521392
methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 118284104
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
2-methyl-5-phenyl-4-[(2-propyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 123401642
methyl (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 15605749
methyl (2S)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 122521843
methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 162451814
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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane?
The IUPAC name of ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane (CID 142601570) is ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane.
What is the SMILES notation for ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane?
The canonical SMILES for ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane is CC.CCC.COC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc(CCC(C(C)C)N(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane?
The InChIKey is JIEXWLCPPMCFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O5S.C3H8.C2H6/c1-19(2)24(32(7)28(35)37-29(4,5)6)14-15-25-31-23(18-38-25)26(33)30-22(16-20(3)27(34)36-8)17-21-12-10-9-11-13-21;1-3-2;1-2/h9-13,18-20,22,24H,14-17H2,1-8H3,(H,30,33);3H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane?
ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane has a molecular weight of 619.91 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate;propane is sourced from PubChem (CID 142601570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).