tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H37N3O4S — CID 18056518

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-5-18-11-13-19(14-12-18)23(24(31)28-20-9-7-6-8-10-20)30(21-15-16-21)25(32)22(17-35)29-26(33)34-27(2,3)4/h1,11-14,20-23,35H,6-10,15-17H2,2-4H3,(H,28,31)(H,29,33)
InChIKeyOYIDLERJZZKFFS-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056518) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056518
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-5-18-11-13-19(14-12-18)23(24(31)28-20-9-7-6-8-10-20)30(21-15-16-21)25(32)22(17-35)29-26(33)34-27(2,3)4/h1,11-14,20-23,35H,6-10,15-17H2,2-4H3,(H,28,31)(H,29,33)
InChIKeyOYIDLERJZZKFFS-UHFFFAOYSA-N
XLogP3.97
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057643
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022318
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056523
ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
CID 18056526
tert-butyl N-[1-[cyclobutyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057664
tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18056525
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057898
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012343
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034813
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028013
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056518) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is OYIDLERJZZKFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-5-18-11-13-19(14-12-18)23(24(31)28-20-9-7-6-8-10-20)30(21-15-16-21)25(32)22(17-35)29-26(33)34-27(2,3)4/h1,11-14,20-23,35H,6-10,15-17H2,2-4H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 499.68 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).