tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C28H40N4O5 — CID 18051957

IUPACtert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C28H40N4O5/c1-6-8-9-17-30-25(34)24(20-15-13-19(7-2)14-16-20)32(21-11-10-12-21)26(35)22(18-23(29)33)31-27(36)37-28(3,4)5/h2,13-16,21-22,24H,6,8-12,17-18H2,1,3-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyJCFBECNIVPCILS-UHFFFAOYSA-N
MW512.65 g/mol
LogP3.17
Rot. Bonds12

About tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051957) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051957
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Nametert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C28H40N4O5/c1-6-8-9-17-30-25(34)24(20-15-13-19(7-2)14-16-20)32(21-11-10-12-21)26(35)22(18-23(29)33)31-27(36)37-28(3,4)5/h2,13-16,21-22,24H,6,8-12,17-18H2,1,3-5H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyJCFBECNIVPCILS-UHFFFAOYSA-N
XLogP3.17
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051959
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050860
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050877
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18063367
tert-butyl N-[2-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18016617
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18051965
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039415
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050727
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052197
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-pentylamino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18053392
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053953
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051957) is tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is JCFBECNIVPCILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-6-8-9-17-30-25(34)24(20-15-13-19(7-2)14-16-20)32(21-11-10-12-21)26(35)22(18-23(29)33)31-27(36)37-28(3,4)5/h2,13-16,21-22,24H,6,8-12,17-18H2,1,3-5H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[cyclobutyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).