tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate

C30H51N3O4 — CID 18047607

IUPACtert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1C)N(CCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H51N3O4/c1-9-11-15-19-31-27(34)26(24-18-14-13-17-23(24)5)33(20-16-12-10-2)28(35)25(21-22(3)4)32-29(36)37-30(6,7)8/h13-14,17-18,22,25-26H,9-12,15-16,19-21H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyXOZFINZXYGRRLA-UHFFFAOYSA-N
MW517.76 g/mol
LogP6.30
Rot. Bonds15

About tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 18047607) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
PubChem CID18047607
Molecular FormulaC30H51N3O4
Molecular Weight517.76 g/mol
Exact Mass517.39
IUPAC Nametert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1C)N(CCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H51N3O4/c1-9-11-15-19-31-27(34)26(24-18-14-13-17-23(24)5)33(20-16-12-10-2)28(35)25(21-22(3)4)32-29(36)37-30(6,7)8/h13-14,17-18,22,25-26H,9-12,15-16,19-21H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyXOZFINZXYGRRLA-UHFFFAOYSA-N
XLogP6.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 56.30
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-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045327
methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]-2-(2-methylphenyl)acetyl]amino]acetate
CID 18047617
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048357
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049017
tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047187
tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037632
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972
ethyl 3-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18047046
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048912
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048753
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047215
tert-butyl N-[5-amino-1-[hexyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate (CID 18047607) is tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1C)N(CCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is XOZFINZXYGRRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-9-11-15-19-31-27(34)26(24-18-14-13-17-23(24)5)33(20-16-12-10-2)28(35)25(21-22(3)4)32-29(36)37-30(6,7)8/h13-14,17-18,22,25-26H,9-12,15-16,19-21H2,1-8H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 517.76 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).