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

C30H49N3O6S — CID 18031492

IUPACmethyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChIInChI=1S/C30H49N3O6S/c1-10-22-13-15-23(16-14-22)26(27(35)31-19-25(34)38-8)33(21(4)12-11-20(2)3)28(36)24(17-18-40-9)32-29(37)39-30(5,6)7/h13-16,20-21,24,26H,10-12,17-19H2,1-9H3,(H,31,35)(H,32,37)
InChIKeySJBFYAATPXDRSR-UHFFFAOYSA-N
MW579.80 g/mol
LogP4.88
Rot. Bonds15

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

methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 18031492) has the molecular formula C30H49N3O6S and a molecular weight of 579.80 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
PubChem CID18031492
Molecular FormulaC30H49N3O6S
Molecular Weight579.80 g/mol
Exact Mass579.33
IUPAC Namemethyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
SMILESCCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChIInChI=1S/C30H49N3O6S/c1-10-22-13-15-23(16-14-22)26(27(35)31-19-25(34)38-8)33(21(4)12-11-20(2)3)28(36)24(17-18-40-9)32-29(37)39-30(5,6)7/h13-16,20-21,24,26H,10-12,17-19H2,1-9H3,(H,31,35)(H,32,37)
InChIKeySJBFYAATPXDRSR-UHFFFAOYSA-N
XLogP4.88
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.80
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18031402
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
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031489
methyl 2-[[2-(4-ethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 18028357
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030340
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18058852
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(4-ethylphenyl)acetyl]amino]acetate
CID 18053152
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030349
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18065691
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 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
CID 18031340
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate (CID 18031492) is methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is CCc1ccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.
What is the InChIKey of methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
The InChIKey is SJBFYAATPXDRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6S/c1-10-22-13-15-23(16-14-22)26(27(35)31-19-25(34)38-8)33(21(4)12-11-20(2)3)28(36)24(17-18-40-9)32-29(37)39-30(5,6)7/h13-16,20-21,24,26H,10-12,17-19H2,1-9H3,(H,31,35)(H,32,37).
What are the key properties of methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 579.80 g/mol, XLogP of 4.88, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).