tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

C31H41N3O4 — CID 18014055

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H41N3O4/c1-8-10-11-14-21-34(29(36)23(4)32-30(37)38-31(5,6)7)27(25-19-17-24(9-2)18-20-25)28(35)33-26-16-13-12-15-22(26)3/h2,12-13,15-20,23,27H,8,10-11,14,21H2,1,3-7H3,(H,32,37)(H,33,35)
InChIKeyWVURSSNTPZQIRH-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.98
Rot. Bonds11

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014055) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014055
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H41N3O4/c1-8-10-11-14-21-34(29(36)23(4)32-30(37)38-31(5,6)7)27(25-19-17-24(9-2)18-20-25)28(35)33-26-16-13-12-15-22(26)3/h2,12-13,15-20,23,27H,8,10-11,14,21H2,1,3-7H3,(H,32,37)(H,33,35)
InChIKeyWVURSSNTPZQIRH-UHFFFAOYSA-N
XLogP5.98
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.98
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'}

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Related Compounds

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037425
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014627
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066210
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013481
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010635
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034290
tert-butyl N-[1-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012630
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011445
tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014700
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014340
methyl 2-[[2-[butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18012922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (CID 18014055) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WVURSSNTPZQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-8-10-11-14-21-34(29(36)23(4)32-30(37)38-31(5,6)7)27(25-19-17-24(9-2)18-20-25)28(35)33-26-16-13-12-15-22(26)3/h2,12-13,15-20,23,27H,8,10-11,14,21H2,1,3-7H3,(H,32,37)(H,33,35).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 5.98, 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-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).