tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H49N3O4 — CID 18042505

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1ccc(C)cc1
InChIInChI=1S/C29H49N3O4/c1-9-11-13-14-20-32(27(34)24(21(3)4)31-28(35)36-29(6,7)8)25(26(33)30-19-12-10-2)23-17-15-22(5)16-18-23/h15-18,21,24-25H,9-14,19-20H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyJBYAAMSEYRYEAR-UHFFFAOYSA-N
MW503.73 g/mol
LogP5.91
Rot. Bonds14

About tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18042505) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18042505
Molecular FormulaC29H49N3O4
Molecular Weight503.73 g/mol
Exact Mass503.37
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1ccc(C)cc1
InChIInChI=1S/C29H49N3O4/c1-9-11-13-14-20-32(27(34)24(21(3)4)31-28(35)36-29(6,7)8)25(26(33)30-19-12-10-2)23-17-15-22(5)16-18-23/h15-18,21,24-25H,9-14,19-20H2,1-8H3,(H,30,33)(H,31,35)
InChIKeyJBYAAMSEYRYEAR-UHFFFAOYSA-N
XLogP5.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 55.91
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-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxobutan-2-yl]carbamate
CID 18041933
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013435
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025435
tert-butyl N-[1-[hexyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042447
tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043017
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043570
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041470
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041950
tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022557
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042508
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18042505) is tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JBYAAMSEYRYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-9-11-13-14-20-32(27(34)24(21(3)4)31-28(35)36-29(6,7)8)25(26(33)30-19-12-10-2)23-17-15-22(5)16-18-23/h15-18,21,24-25H,9-14,19-20H2,1-8H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 503.73 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18042505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).