tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate

C24H39N3O4S — CID 18056982

IUPACtert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O4S/c1-6-8-12-15-25-21(28)20(18-13-10-9-11-14-18)27(16-7-2)22(29)19(17-32)26-23(30)31-24(3,4)5/h9-11,13-14,19-20,32H,6-8,12,15-17H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyCTCWVFJAWWSKOE-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.10
Rot. Bonds12

About tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056982) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056982
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Nametert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O4S/c1-6-8-12-15-25-21(28)20(18-13-10-9-11-14-18)27(16-7-2)22(29)19(17-32)26-23(30)31-24(3,4)5/h9-11,13-14,19-20,32H,6-8,12,15-17H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyCTCWVFJAWWSKOE-UHFFFAOYSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-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-[[2-(butylamino)-2-oxo-1-phenylethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056980
tert-butyl N-[4-amino-1,4-dioxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]butan-2-yl]carbamate
CID 18051282
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057087
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057117
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058979
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058467
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-[hexyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059607
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18054985
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18059065
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057192
tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate (CID 18056982) is tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)N(CCC)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is CTCWVFJAWWSKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-6-8-12-15-25-21(28)20(18-13-10-9-11-14-18)27(16-7-2)22(29)19(17-32)26-23(30)31-24(3,4)5/h9-11,13-14,19-20,32H,6-8,12,15-17H2,1-5H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 465.66 g/mol, XLogP of 4.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).