tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C23H34N4O6 — CID 18033117

IUPACtert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O6/c1-5-6-7-12-25-20(30)19(16-9-8-10-17(29)14-16)27(13-11-24)21(31)18(15-28)26-22(32)33-23(2,3)4/h8-10,14,18-19,28-29H,5-7,12-13,15H2,1-4H3,(H,25,30)(H,26,32)
InChIKeyINQBTUBTCISKSS-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.98
Rot. Bonds11

About tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033117) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18033117
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O6/c1-5-6-7-12-25-20(30)19(16-9-8-10-17(29)14-16)27(13-11-24)21(31)18(15-28)26-22(32)33-23(2,3)4/h8-10,14,18-19,28-29H,5-7,12-13,15H2,1-4H3,(H,25,30)(H,26,32)
InChIKeyINQBTUBTCISKSS-UHFFFAOYSA-N
XLogP1.98
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033115
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033114
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033400
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044442
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035395
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033120
tert-butyl N-[1-[butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047082
tert-butyl N-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053922
ethyl 3-[[2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18036831
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010242
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035684
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033117) is tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(O)c1)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is INQBTUBTCISKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-5-6-7-12-25-20(30)19(16-9-8-10-17(29)14-16)27(13-11-24)21(31)18(15-28)26-22(32)33-23(2,3)4/h8-10,14,18-19,28-29H,5-7,12-13,15H2,1-4H3,(H,25,30)(H,26,32).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 1.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).