tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H45N3O4S — CID 18030539

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4S/c1-7-8-12-20-34(29(36)26(19-21-39-6)33-30(37)38-31(3,4)5)27(25-17-15-23(2)16-18-25)28(35)32-22-24-13-10-9-11-14-24/h9-11,13-18,26-27H,7-8,12,19-22H2,1-6H3,(H,32,35)(H,33,37)
InChIKeyGQDQRWPPOUBFPK-UHFFFAOYSA-N
MW555.79 g/mol
LogP6.02
Rot. Bonds14

About tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030539) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18030539
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C31H45N3O4S/c1-7-8-12-20-34(29(36)26(19-21-39-6)33-30(37)38-31(3,4)5)27(25-17-15-23(2)16-18-25)28(35)32-22-24-13-10-9-11-14-24/h9-11,13-18,26-27H,7-8,12,19-22H2,1-6H3,(H,32,35)(H,33,37)
InChIKeyGQDQRWPPOUBFPK-UHFFFAOYSA-N
XLogP6.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-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-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031109
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031949
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031274
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030674
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18032144
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030554
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028484
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217956
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
CID 18030477
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030659
tert-butyl N-[1-[[2-(benzylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031799
tert-butyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18029975

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030539) is tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GQDQRWPPOUBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-7-8-12-20-34(29(36)26(19-21-39-6)33-30(37)38-31(3,4)5)27(25-17-15-23(2)16-18-25)28(35)32-22-24-13-10-9-11-14-24/h9-11,13-18,26-27H,7-8,12,19-22H2,1-6H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 555.79 g/mol, XLogP of 6.02, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).