tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

C25H35N3O4 — CID 18016332

IUPACtert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O4/c1-7-10-11-16-26-23(30)22(20-14-12-19(9-3)13-15-20)28(17-8-2)21(29)18-27-24(31)32-25(4,5)6/h3,8,12-15,22H,2,7,10-11,16-18H2,1,4-6H3,(H,26,30)(H,27,31)
InChIKeyRIBCRCBGEPFMTQ-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.55
Rot. Bonds11

About tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016332) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
PubChem CID18016332
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H35N3O4/c1-7-10-11-16-26-23(30)22(20-14-12-19(9-3)13-15-20)28(17-8-2)21(29)18-27-24(31)32-25(4,5)6/h3,8,12-15,22H,2,7,10-11,16-18H2,1,4-6H3,(H,26,30)(H,27,31)
InChIKeyRIBCRCBGEPFMTQ-UHFFFAOYSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015477
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-[2-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016285
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016617
tert-butyl N-[2-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016495
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019751
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017184
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032862
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020329
tert-butyl N-[2-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015522
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016332) is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The InChIKey is RIBCRCBGEPFMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-7-10-11-16-26-23(30)22(20-14-12-19(9-3)13-15-20)28(17-8-2)21(29)18-27-24(31)32-25(4,5)6/h3,8,12-15,22H,2,7,10-11,16-18H2,1,4-6H3,(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).