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

C26H39N3O4S — CID 18057087

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H39N3O4S/c1-7-10-11-16-27-23(30)22(20-14-12-19(9-3)13-15-20)29(17-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h3,12-15,21-22,34H,7-8,10-11,16-18H2,1-2,4-6H3,(H,27,30)(H,28,32)
InChIKeyPJMWWLWUKZMKAB-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.08
Rot. Bonds12

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057087) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18057087
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H39N3O4S/c1-7-10-11-16-27-23(30)22(20-14-12-19(9-3)13-15-20)29(17-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h3,12-15,21-22,34H,7-8,10-11,16-18H2,1-2,4-6H3,(H,27,30)(H,28,32)
InChIKeyPJMWWLWUKZMKAB-UHFFFAOYSA-N
XLogP4.08
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(4-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18060232
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056982
ethyl 3-[[2-(4-ethynylphenyl)-2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
CID 18059661
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059648
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060503
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057086
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058225
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058509
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060224
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058467
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057087) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is PJMWWLWUKZMKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4S/c1-7-10-11-16-27-23(30)22(20-14-12-19(9-3)13-15-20)29(17-8-2)24(31)21(18-34)28-25(32)33-26(4,5)6/h3,12-15,21-22,34H,7-8,10-11,16-18H2,1-2,4-6H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 489.68 g/mol, XLogP of 4.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).