ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate

C32H53N3O6S — CID 18031596

IUPACethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C32H53N3O6S/c1-11-40-27(36)16-18-33-29(37)28(25-20-22(4)13-14-23(25)5)35(24(6)15-12-21(2)3)30(38)26(17-19-42-10)34-31(39)41-32(7,8)9/h13-14,20-21,24,26,28H,11-12,15-19H2,1-10H3,(H,33,37)(H,34,39)
InChIKeyWMMOEVHYIFVAML-UHFFFAOYSA-N
MW607.86 g/mol
LogP5.71
Rot. Bonds16

About ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate (PubChem CID 18031596) has the molecular formula C32H53N3O6S and a molecular weight of 607.86 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
PubChem CID18031596
Molecular FormulaC32H53N3O6S
Molecular Weight607.86 g/mol
Exact Mass607.37
IUPAC Nameethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C
InChIInChI=1S/C32H53N3O6S/c1-11-40-27(36)16-18-33-29(37)28(25-20-22(4)13-14-23(25)5)35(24(6)15-12-21(2)3)30(38)26(17-19-42-10)34-31(39)41-32(7,8)9/h13-14,20-21,24,26,28H,11-12,15-19H2,1-10H3,(H,33,37)(H,34,39)
InChIKeyWMMOEVHYIFVAML-UHFFFAOYSA-N
XLogP5.71
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.86
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

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-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18026751
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18014496
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031589
ethyl 3-[[2-(3-hydroxyphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate
CID 18031416
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18030366
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-octylamino]acetyl]amino]propanoate
CID 18032166
ethyl 3-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 18036156
tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030446
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-propan-2-ylamino]acetyl]amino]propanoate
CID 18028956
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18060006
methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18031402

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of 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) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C)CCC(C)C.
What is the InChIKey of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?
The InChIKey is WMMOEVHYIFVAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N3O6S/c1-11-40-27(36)16-18-33-29(37)28(25-20-22(4)13-14-23(25)5)35(24(6)15-12-21(2)3)30(38)26(17-19-42-10)34-31(39)41-32(7,8)9/h13-14,20-21,24,26,28H,11-12,15-19H2,1-10H3,(H,33,37)(H,34,39).
What are the key properties of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate?
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate has a molecular weight of 607.86 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18031596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).