tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate

C28H43N3O4 — CID 18019751

IUPACtert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)CCC)N(CCCCCC)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H43N3O4/c1-8-11-12-13-19-31(24(32)20-29-27(34)35-28(5,6)7)25(26(33)30-21(4)14-9-2)23-17-15-22(10-3)16-18-23/h3,15-18,21,25H,8-9,11-14,19-20H2,1-2,4-7H3,(H,29,34)(H,30,33)
InChIKeyMYSWRXDEBBBQJR-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.95
Rot. Bonds13

About tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate (PubChem CID 18019751) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate
PubChem CID18019751
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)CCC)N(CCCCCC)C(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H43N3O4/c1-8-11-12-13-19-31(24(32)20-29-27(34)35-28(5,6)7)25(26(33)30-21(4)14-9-2)23-17-15-22(10-3)16-18-23/h3,15-18,21,25H,8-9,11-14,19-20H2,1-2,4-7H3,(H,29,34)(H,30,33)
InChIKeyMYSWRXDEBBBQJR-UHFFFAOYSA-N
XLogP4.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.95
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-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016901
tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019736
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-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019241
tert-butyl N-[2-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015477
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020329
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016898
tert-butyl N-[2-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019133
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017184
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016332
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate (CID 18019751) is tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate is C#Cc1ccc(C(C(=O)NC(C)CCC)N(CCCCCC)C(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate?
The InChIKey is MYSWRXDEBBBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-8-11-12-13-19-31(24(32)20-29-27(34)35-28(5,6)7)25(26(33)30-21(4)14-9-2)23-17-15-22(10-3)16-18-23/h3,15-18,21,25H,8-9,11-14,19-20H2,1-2,4-7H3,(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate has a molecular weight of 485.67 g/mol, XLogP of 4.95, 13 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-(pentan-2-ylamino)ethyl]-hexylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).