tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C27H41N3O4S — CID 18027207

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(CC)cc1
InChIInChI=1S/C27H41N3O4S/c1-8-11-12-18-28-24(31)23(21-15-13-20(9-2)14-16-21)30(10-3)25(32)22(17-19-35-7)29-26(33)34-27(4,5)6/h3,13-16,22-23H,8-9,11-12,17-19H2,1-2,4-7H3,(H,28,31)(H,29,33)
InChIKeyYNQVNWHJHMSVDH-UHFFFAOYSA-N
MW503.71 g/mol
LogP4.66
Rot. Bonds13

About tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027207) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18027207
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(CC)cc1
InChIInChI=1S/C27H41N3O4S/c1-8-11-12-18-28-24(31)23(21-15-13-20(9-2)14-16-21)30(10-3)25(32)22(17-19-35-7)29-26(33)34-27(4,5)6/h3,13-16,22-23H,8-9,11-12,17-19H2,1-2,4-7H3,(H,28,31)(H,29,33)
InChIKeyYNQVNWHJHMSVDH-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028632
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030340
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027325
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027130
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027210
tert-butyl N-[1-[ethynyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067047
tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030012
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031152
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038605
tert-butyl N-[1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028827
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-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027207) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YNQVNWHJHMSVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-8-11-12-18-28-24(31)23(21-15-13-20(9-2)14-16-21)30(10-3)25(32)22(17-19-35-7)29-26(33)34-27(4,5)6/h3,13-16,22-23H,8-9,11-12,17-19H2,1-2,4-7H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 503.71 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).