tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

C24H35N3O4 — CID 18017485

IUPACtert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H35N3O4/c1-8-10-15-25-22(29)21(19-14-12-11-13-18(19)9-2)27(17(3)4)20(28)16-26-23(30)31-24(5,6)7/h2,11-14,17,21H,8,10,15-16H2,1,3-7H3,(H,25,29)(H,26,30)
InChIKeyRRHUTPLBOQCVGR-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.39
Rot. Bonds9

About tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (PubChem CID 18017485) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
PubChem CID18017485
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C24H35N3O4/c1-8-10-15-25-22(29)21(19-14-12-11-13-18(19)9-2)27(17(3)4)20(28)16-26-23(30)31-24(5,6)7/h2,11-14,17,21H,8,10,15-16H2,1,3-7H3,(H,25,29)(H,26,30)
InChIKeyRRHUTPLBOQCVGR-UHFFFAOYSA-N
XLogP3.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]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-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017395
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024610
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011500
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038575
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019481
methyl 2-[[2-(2-ethynylphenyl)-2-[heptyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020347
tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058812
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041425
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014065
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018790

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate (CID 18017485) is tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
The InChIKey is RRHUTPLBOQCVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-8-10-15-25-22(29)21(19-14-12-11-13-18(19)9-2)27(17(3)4)20(28)16-26-23(30)31-24(5,6)7/h2,11-14,17,21H,8,10,15-16H2,1,3-7H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).