tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H43N3O4S — CID 18058467

IUPACtert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O4S/c1-7-9-11-16-27-23(30)22(20-14-12-19(3)13-15-20)29(17-10-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h12-15,21-22,34H,7-11,16-18H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyFWMKBTVEYAFDDG-UHFFFAOYSA-N
MW493.71 g/mol
LogP4.79
Rot. Bonds13

About tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18058467) has the molecular formula C26H43N3O4S and a molecular weight of 493.71 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18058467
Molecular FormulaC26H43N3O4S
Molecular Weight493.71 g/mol
Exact Mass493.30
IUPAC Nametert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O4S/c1-7-9-11-16-27-23(30)22(20-14-12-19(3)13-15-20)29(17-10-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h12-15,21-22,34H,7-11,16-18H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyFWMKBTVEYAFDDG-UHFFFAOYSA-N
XLogP4.79
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059607
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056755
ethyl 3-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18058476
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059065
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059140
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056982
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055617
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059606
tert-butyl N-[4-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopentan-2-yl]carbamate
CID 18045642
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060312
tert-butyl N-[1-[ethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055362
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18058467) is tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1)N(CCCC)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is FWMKBTVEYAFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4S/c1-7-9-11-16-27-23(30)22(20-14-12-19(3)13-15-20)29(17-10-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h12-15,21-22,34H,7-11,16-18H2,1-6H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 493.71 g/mol, XLogP of 4.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18058467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).