tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

C30H51N3O4 — CID 18014712

IUPACtert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C
InChIInChI=1S/C30H51N3O4/c1-9-11-13-14-16-20-33(28(35)24(5)32-29(36)37-30(6,7)8)26(27(34)31-19-15-12-10-2)25-18-17-22(3)21-23(25)4/h17-18,21,24,26H,9-16,19-20H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyWNQBKVURJCNUAV-UHFFFAOYSA-N
MW517.76 g/mol
LogP6.36
Rot. Bonds15

About tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014712) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014712
Molecular FormulaC30H51N3O4
Molecular Weight517.76 g/mol
Exact Mass517.39
IUPAC Nametert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C
InChIInChI=1S/C30H51N3O4/c1-9-11-13-14-16-20-33(28(35)24(5)32-29(36)37-30(6,7)8)26(27(34)31-19-15-12-10-2)25-18-17-22(3)21-23(25)4/h17-18,21,24,26H,9-16,19-20H2,1-8H3,(H,31,34)(H,32,36)
InChIKeyWNQBKVURJCNUAV-UHFFFAOYSA-N
XLogP6.36
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 ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014709
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-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014711
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014144
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014999
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060312
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013574
tert-butyl N-[1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060595
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217804
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014713
tert-butyl N-[4-amino-1-[butyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052902
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate (CID 18014712) is tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WNQBKVURJCNUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-9-11-13-14-16-20-33(28(35)24(5)32-29(36)37-30(6,7)8)26(27(34)31-19-15-12-10-2)25-18-17-22(3)21-23(25)4/h17-18,21,24,26H,9-16,19-20H2,1-8H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.76 g/mol, XLogP of 6.36, 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-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).