tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C24H39N3O5S — CID 18056996

IUPACtert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1O)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O5S/c1-7-11-16(3)25-21(29)20(17-12-9-10-13-19(17)28)27(14-8-2)22(30)18(15-33)26-23(31)32-24(4,5)6/h9-10,12-13,16,18,20,28,33H,7-8,11,14-15H2,1-6H3,(H,25,29)(H,26,31)
InChIKeyDBULZWJLSUOXDW-UHFFFAOYSA-N
MW481.66 g/mol
LogP3.80
Rot. Bonds11

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056996) has the molecular formula C24H39N3O5S and a molecular weight of 481.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056996
Molecular FormulaC24H39N3O5S
Molecular Weight481.66 g/mol
Exact Mass481.26
IUPAC Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1O)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O5S/c1-7-11-16(3)25-21(29)20(17-12-9-10-13-19(17)28)27(14-8-2)22(30)18(15-33)26-23(31)32-24(4,5)6/h9-10,12-13,16,18,20,28,33H,7-8,11,14-15H2,1-6H3,(H,25,29)(H,26,31)
InChIKeyDBULZWJLSUOXDW-UHFFFAOYSA-N
XLogP3.80
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056141
methyl 2-[[2-(2-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propylamino]acetyl]amino]acetate
CID 18057007
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049016
tert-butyl N-[1-[octyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060401
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030491
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055285
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028493
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060129
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060414
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-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056978
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056996) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1O)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is DBULZWJLSUOXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5S/c1-7-11-16(3)25-21(29)20(17-12-9-10-13-19(17)28)27(14-8-2)22(30)18(15-33)26-23(31)32-24(4,5)6/h9-10,12-13,16,18,20,28,33H,7-8,11,14-15H2,1-6H3,(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 481.66 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).