tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate

C28H47N3O4S — CID 18030477

IUPACtert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(CCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H47N3O4S/c1-7-9-14-19-29-25(32)24(22-16-12-11-13-17-22)31(20-15-10-8-2)26(33)23(18-21-36-6)30-27(34)35-28(3,4)5/h11-13,16-17,23-24H,7-10,14-15,18-21H2,1-6H3,(H,29,32)(H,30,34)
InChIKeyQHVFIUITRYYZCM-UHFFFAOYSA-N
MW521.77 g/mol
LogP5.70
Rot. Bonds16

About tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate

tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate (PubChem CID 18030477) has the molecular formula C28H47N3O4S and a molecular weight of 521.77 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
PubChem CID18030477
Molecular FormulaC28H47N3O4S
Molecular Weight521.77 g/mol
Exact Mass521.33
IUPAC Nametert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(CCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H47N3O4S/c1-7-9-14-19-29-25(32)24(22-16-12-11-13-17-22)31(20-15-10-8-2)26(33)23(18-21-36-6)30-27(34)35-28(3,4)5/h11-13,16-17,23-24H,7-10,14-15,18-21H2,1-6H3,(H,29,32)(H,30,34)
InChIKeyQHVFIUITRYYZCM-UHFFFAOYSA-N
XLogP5.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 55.70
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-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030642
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030565
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031090
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031660
tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031632
tert-butyl N-[1-[butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029922
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031152
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028632
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030539
tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030012
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-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-octylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate (CID 18030477) is tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)N(CCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate?
The InChIKey is QHVFIUITRYYZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4S/c1-7-9-14-19-29-25(32)24(22-16-12-11-13-17-22)31(20-15-10-8-2)26(33)23(18-21-36-6)30-27(34)35-28(3,4)5/h11-13,16-17,23-24H,7-10,14-15,18-21H2,1-6H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate?
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate has a molecular weight of 521.77 g/mol, XLogP of 5.70, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate is sourced from PubChem (CID 18030477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).