tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C28H42N4O5 — CID 18063940

IUPACtert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H42N4O5/c1-9-11-18-30-24(34)23(20-15-13-12-14-19(20)10-2)32(27(3,4)5)25(35)21(16-17-22(29)33)31-26(36)37-28(6,7)8/h2,12-15,21,23H,9,11,16-18H2,1,3-8H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyJVHGKYYJDRULSU-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.41
Rot. Bonds11

About tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063940) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063940
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Nametert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C28H42N4O5/c1-9-11-18-30-24(34)23(20-15-13-12-14-19(20)10-2)32(27(3,4)5)25(35)21(16-17-22(29)33)31-26(36)37-28(6,7)8/h2,12-15,21,23H,9,11,16-18H2,1,3-8H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyJVHGKYYJDRULSU-UHFFFAOYSA-N
XLogP3.41
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.41
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-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063835
tert-butyl N-[1-[tert-butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058242
tert-butyl N-[5-amino-1-[tert-butyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063837
tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18063950
tert-butyl N-[5-amino-1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064223
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054535
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049692
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062804
tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065933
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061089
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038575
tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063940) is tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is JVHGKYYJDRULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-9-11-18-30-24(34)23(20-15-13-12-14-19(20)10-2)32(27(3,4)5)25(35)21(16-17-22(29)33)31-26(36)37-28(6,7)8/h2,12-15,21,23H,9,11,16-18H2,1,3-8H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 514.67 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[tert-butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).