tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H35N3O4S — CID 18055586

IUPACtert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1C
InChIInChI=1S/C24H35N3O4S/c1-8-12-17(4)25-21(28)20(18-14-11-10-13-16(18)3)27(9-2)22(29)19(15-32)26-23(30)31-24(5,6)7/h2,10-11,13-14,17,19-20,32H,8,12,15H2,1,3-7H3,(H,25,28)(H,26,30)
InChIKeyBIFFFNKIRJJZKW-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.58
Rot. Bonds9

About tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055586) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18055586
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Nametert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1C
InChIInChI=1S/C24H35N3O4S/c1-8-12-17(4)25-21(28)20(18-14-11-10-13-16(18)3)27(9-2)22(29)19(15-32)26-23(30)31-24(5,6)7/h2,10-11,13-14,17,19-20,32H,8,12,15H2,1,3-7H3,(H,25,28)(H,26,30)
InChIKeyBIFFFNKIRJJZKW-UHFFFAOYSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.58
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-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055616
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055601
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044336
tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061436
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055196
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055793
tert-butyl N-[5-amino-1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061283
tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213075
tert-butyl N-[1-[tert-butyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035351
tert-butyl N-[1-[ethynyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009956
tert-butyl N-[1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055013
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055586) is tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccccc1C.
What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is BIFFFNKIRJJZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-8-12-17(4)25-21(28)20(18-14-11-10-13-16(18)3)27(9-2)22(29)19(15-32)26-23(30)31-24(5,6)7/h2,10-11,13-14,17,19-20,32H,8,12,15H2,1,3-7H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 461.63 g/mol, XLogP of 3.58, 9 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-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).