tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C27H38N4O4 — CID 18021744

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1
InChIInChI=1S/C27H38N4O4/c1-10-18(3)21(29-25(34)35-27(7,8)9)24(33)31(17-16-28)22(23(32)30-26(4,5)6)20-14-12-19(11-2)13-15-20/h2,12-15,18,21-22H,10,17H2,1,3-9H3,(H,29,34)(H,30,32)
InChIKeyZPDDBCXSJXOEFQ-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.92
Rot. Bonds8

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021744) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021744
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1
InChIInChI=1S/C27H38N4O4/c1-10-18(3)21(29-25(34)35-27(7,8)9)24(33)31(17-16-28)22(23(32)30-26(4,5)6)20-14-12-19(11-2)13-15-20/h2,12-15,18,21-22H,10,17H2,1,3-9H3,(H,29,34)(H,30,32)
InChIKeyZPDDBCXSJXOEFQ-UHFFFAOYSA-N
XLogP3.92
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010344
tert-butyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18021755
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022314
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061644
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021129
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042264
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021444
tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021702
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021640
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021683
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021908
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021744) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ZPDDBCXSJXOEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-10-18(3)21(29-25(34)35-27(7,8)9)24(33)31(17-16-28)22(23(32)30-26(4,5)6)20-14-12-19(11-2)13-15-20/h2,12-15,18,21-22H,10,17H2,1,3-9H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 482.63 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).