tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C27H42N4O4 — CID 18021702

IUPACtert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C27H42N4O4/c1-8-10-11-17-29-24(32)23(21-14-12-19(3)13-15-21)31(18-16-28)25(33)22(20(4)9-2)30-26(34)35-27(5,6)7/h12-15,20,22-23H,8-11,17-18H2,1-7H3,(H,29,32)(H,30,34)
InChIKeyBRJPPQBETBBOOO-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.63
Rot. Bonds12

About tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021702) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021702
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C27H42N4O4/c1-8-10-11-17-29-24(32)23(21-14-12-19(3)13-15-21)31(18-16-28)25(33)22(20(4)9-2)30-26(34)35-27(5,6)7/h12-15,20,22-23H,8-11,17-18H2,1-7H3,(H,29,32)(H,30,34)
InChIKeyBRJPPQBETBBOOO-UHFFFAOYSA-N
XLogP4.63
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021640
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
CID 18026262
tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022557
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010332
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010242
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021072
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010405
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027400
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021869
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042505
ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18021816
tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021702) is tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BRJPPQBETBBOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-8-10-11-17-29-24(32)23(21-14-12-19(3)13-15-21)31(18-16-28)25(33)22(20(4)9-2)30-26(34)35-27(5,6)7/h12-15,20,22-23H,8-11,17-18H2,1-7H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 486.66 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).