tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H53N3O4 — CID 18025032

IUPACtert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cc(C)ccc1C)N(CCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C31H53N3O4/c1-10-13-15-19-32-28(35)27(25-21-22(4)17-18-24(25)6)34(20-16-14-11-2)29(36)26(23(5)12-3)33-30(37)38-31(7,8)9/h17-18,21,23,26-27H,10-16,19-20H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyXCALXKXGAKJSNW-UHFFFAOYSA-N
MW531.78 g/mol
LogP6.61
Rot. Bonds15

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025032) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18025032
Molecular FormulaC31H53N3O4
Molecular Weight531.78 g/mol
Exact Mass531.40
IUPAC Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cc(C)ccc1C)N(CCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C31H53N3O4/c1-10-13-15-19-32-28(35)27(25-21-22(4)17-18-24(25)6)34(20-16-14-11-2)29(36)26(23(5)12-3)33-30(37)38-31(7,8)9/h17-18,21,23,26-27H,10-16,19-20H2,1-9H3,(H,32,35)(H,33,37)
InChIKeyXCALXKXGAKJSNW-UHFFFAOYSA-N
XLogP6.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025598
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026459
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024459
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025375
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026175
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026460
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025605
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
CID 18026262
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026382
methyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18041572
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022527

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025032) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cc(C)ccc1C)N(CCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XCALXKXGAKJSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-10-13-15-19-32-28(35)27(25-21-22(4)17-18-24(25)6)34(20-16-14-11-2)29(36)26(23(5)12-3)33-30(37)38-31(7,8)9/h17-18,21,23,26-27H,10-16,19-20H2,1-9H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).