tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H43N3O4 — CID 18039190

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1cc(C)cc(C)c1
InChIInChI=1S/C27H43N3O4/c1-10-12-13-28-24(31)23(21-16-19(5)15-20(6)17-21)30(14-11-2)25(32)22(18(3)4)29-26(33)34-27(7,8)9/h11,15-18,22-23H,2,10,12-14H2,1,3-9H3,(H,28,31)(H,29,33)
InChIKeyAYYFKHDWKAXOSQ-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.82
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039190) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039190
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1cc(C)cc(C)c1
InChIInChI=1S/C27H43N3O4/c1-10-12-13-28-24(31)23(21-16-19(5)15-20(6)17-21)30(14-11-2)25(32)22(18(3)4)29-26(33)34-27(7,8)9/h11,15-18,22-23H,2,10,12-14H2,1,3-9H3,(H,28,31)(H,29,33)
InChIKeyAYYFKHDWKAXOSQ-UHFFFAOYSA-N
XLogP4.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041470
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18039201
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044890
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039189
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021925
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041185
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039132
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041755
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039145
methyl 2-[[2-(3,5-dimethylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-prop-2-enylamino]acetyl]amino]acetate
CID 18010702
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-prop-2-enylamino]acetyl]amino]acetate
CID 18039292
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039190) is tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCC)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AYYFKHDWKAXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-10-12-13-28-24(31)23(21-16-19(5)15-20(6)17-21)30(14-11-2)25(32)22(18(3)4)29-26(33)34-27(7,8)9/h11,15-18,22-23H,2,10,12-14H2,1,3-9H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.82, 11 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-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).