tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C27H29N3O4S — CID 18055665

IUPACtert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2ccccc2C)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H29N3O4S/c1-7-19-13-15-20(16-14-19)23(24(31)28-21-12-10-9-11-18(21)3)30(8-2)25(32)22(17-35)29-26(33)34-27(4,5)6/h1-2,9-16,22-23,35H,17H2,3-6H3,(H,28,31)(H,29,33)
InChIKeyMYNXPQZNHRDFAO-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055665) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055665
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Nametert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2ccccc2C)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H29N3O4S/c1-7-19-13-15-20(16-14-19)23(24(31)28-21-12-10-9-11-18(21)3)30(8-2)25(32)22(17-35)29-26(33)34-27(4,5)6/h1-2,9-16,22-23,35H,17H2,3-6H3,(H,28,31)(H,29,33)
InChIKeyMYNXPQZNHRDFAO-UHFFFAOYSA-N
XLogP3.90
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055560
tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055380
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055667
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055666
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032925
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057378
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027120
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034290
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067020
tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012630
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063075
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055665) is tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is MYNXPQZNHRDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-7-19-13-15-20(16-14-19)23(24(31)28-21-12-10-9-11-18(21)3)30(8-2)25(32)22(17-35)29-26(33)34-27(4,5)6/h1-2,9-16,22-23,35H,17H2,3-6H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).