methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate

C29H47N3O6S — CID 18031402

IUPACmethyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C29H47N3O6S/c1-19(2)10-13-21(4)32(27(35)23(16-17-39-9)31-28(36)38-29(5,6)7)25(22-14-11-20(3)12-15-22)26(34)30-18-24(33)37-8/h11-12,14-15,19,21,23,25H,10,13,16-18H2,1-9H3,(H,30,34)(H,31,36)
InChIKeyOHAIDOOCSYVFHT-UHFFFAOYSA-N
MW565.78 g/mol
LogP4.63
Rot. Bonds14

About methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate

methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (PubChem CID 18031402) has the molecular formula C29H47N3O6S and a molecular weight of 565.78 g/mol. Its IUPAC name is methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
PubChem CID18031402
Molecular FormulaC29H47N3O6S
Molecular Weight565.78 g/mol
Exact Mass565.32
IUPAC Namemethyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C29H47N3O6S/c1-19(2)10-13-21(4)32(27(35)23(16-17-39-9)31-28(36)38-29(5,6)7)25(22-14-11-20(3)12-15-22)26(34)30-18-24(33)37-8/h11-12,14-15,19,21,23,25H,10,13,16-18H2,1-9H3,(H,30,34)(H,31,36)
InChIKeyOHAIDOOCSYVFHT-UHFFFAOYSA-N
XLogP4.63
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18031492
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18028267
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031497
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028827
tert-butyl N-[1-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031585
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18031596
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18054292
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]acetate
CID 18054142
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031338
tert-butyl N-[1-[5-methylhexan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031376
methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18060067
methyl 2-[[2-(3,4-dimethylphenyl)-2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18027007

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate (CID 18031402) is methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C.
What is the InChIKey of methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
The InChIKey is OHAIDOOCSYVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-19(2)10-13-21(4)32(27(35)23(16-17-39-9)31-28(36)38-29(5,6)7)25(22-14-11-20(3)12-15-22)26(34)30-18-24(33)37-8/h11-12,14-15,19,21,23,25H,10,13,16-18H2,1-9H3,(H,30,34)(H,31,36).
What are the key properties of methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate has a molecular weight of 565.78 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18031402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).