tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H38N4O5 — CID 18038758

IUPACtert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1ccccc1O
InChIInChI=1S/C26H38N4O5/c1-17(2)21(29-25(34)35-26(3,4)5)24(33)30(16-15-27)22(19-13-9-10-14-20(19)31)23(32)28-18-11-7-6-8-12-18/h9-10,13-14,17-18,21-22,31H,6-8,11-12,16H2,1-5H3,(H,28,32)(H,29,34)
InChIKeyXBANQTIFBKDVAP-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.78
Rot. Bonds8

About tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038758) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038758
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nametert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1ccccc1O
InChIInChI=1S/C26H38N4O5/c1-17(2)21(29-25(34)35-26(3,4)5)24(33)30(16-15-27)22(19-13-9-10-14-20(19)31)23(32)28-18-11-7-6-8-12-18/h9-10,13-14,17-18,21-22,31H,6-8,11-12,16H2,1-5H3,(H,28,32)(H,29,34)
InChIKeyXBANQTIFBKDVAP-UHFFFAOYSA-N
XLogP3.78
TPSA131.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038953
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038983
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038754
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038893
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038756
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039628
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043888
tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061573
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010828
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021660
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038758) is tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC1CCCCC1)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XBANQTIFBKDVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-17(2)21(29-25(34)35-26(3,4)5)24(33)30(16-15-27)22(19-13-9-10-14-20(19)31)23(32)28-18-11-7-6-8-12-18/h9-10,13-14,17-18,21-22,31H,6-8,11-12,16H2,1-5H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).