tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

C38H57N3O6S — CID 18060365

IUPACtert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C38H57N3O6S/c1-10-11-12-13-17-23-41(34(43)30(25-48)40-36(45)47-38(7,8)9)32(31-26(2)19-18-20-27(31)3)33(42)39-29(35(44)46-37(4,5)6)24-28-21-15-14-16-22-28/h14-16,18-22,29-30,32,48H,10-13,17,23-25H2,1-9H3,(H,39,42)(H,40,45)
InChIKeyWHTFXWFAENFNFA-UHFFFAOYSA-N
MW683.96 g/mol
LogP7.04
Rot. Bonds16

About tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18060365) has the molecular formula C38H57N3O6S and a molecular weight of 683.96 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID18060365
Molecular FormulaC38H57N3O6S
Molecular Weight683.96 g/mol
Exact Mass683.40
IUPAC Nametert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C38H57N3O6S/c1-10-11-12-13-17-23-41(34(43)30(25-48)40-36(45)47-38(7,8)9)32(31-26(2)19-18-20-27(31)3)33(42)39-29(35(44)46-37(4,5)6)24-28-21-15-14-16-22-28/h14-16,18-22,29-30,32,48H,10-13,17,23-25H2,1-9H3,(H,39,42)(H,40,45)
InChIKeyWHTFXWFAENFNFA-UHFFFAOYSA-N
XLogP7.04
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.96
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-octylamino]acetyl]amino]-3-phenylpropanoate
CID 18037850
tert-butyl 2-[[2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18060305
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-hexylamino]-2-(2,6-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18065495
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18030725
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]-3-phenylpropanoate
CID 18025025
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218134
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217851
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217855
methyl 2-[[2-(2,6-dimethylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetate
CID 18217289
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218137
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059784
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18054065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18060365) is tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCCCCCCN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1c(C)cccc1C.
What is the InChIKey of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is WHTFXWFAENFNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6S/c1-10-11-12-13-17-23-41(34(43)30(25-48)40-36(45)47-38(7,8)9)32(31-26(2)19-18-20-27(31)3)33(42)39-29(35(44)46-37(4,5)6)24-28-21-15-14-16-22-28/h14-16,18-22,29-30,32,48H,10-13,17,23-25H2,1-9H3,(H,39,42)(H,40,45).
What are the key properties of tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate?
tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 683.96 g/mol, XLogP of 7.04, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,6-dimethylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18060365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).