tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H40N4O4 — CID 18044633

IUPACtert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C26H40N4O4/c1-16(2)14-21(29-25(33)34-26(7,8)9)24(32)30(13-12-27)22(23(31)28-17(3)4)20-11-10-18(5)15-19(20)6/h10-11,15-17,21-22H,13-14H2,1-9H3,(H,28,31)(H,29,33)
InChIKeyRHYIFGPBLAAUMC-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.16
Rot. Bonds9

About tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044633) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18044633
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C26H40N4O4/c1-16(2)14-21(29-25(33)34-26(7,8)9)24(32)30(13-12-27)22(23(31)28-17(3)4)20-11-10-18(5)15-19(20)6/h10-11,15-17,21-22H,13-14H2,1-9H3,(H,28,31)(H,29,33)
InChIKeyRHYIFGPBLAAUMC-UHFFFAOYSA-N
XLogP4.16
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048908
tert-butyl N-[4-amino-1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050393
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033234
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044528
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
CID 18056047
tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033098
methyl 2-[[2-[cyanomethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18044512
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048911
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055883
tert-butyl N-[1-[cyanomethyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213530
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056318
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048912

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044633) is tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1ccc(C(C(=O)NC(C)C)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is RHYIFGPBLAAUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-16(2)14-21(29-25(33)34-26(7,8)9)24(32)30(13-12-27)22(23(31)28-17(3)4)20-11-10-18(5)15-19(20)6/h10-11,15-17,21-22H,13-14H2,1-9H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 472.63 g/mol, XLogP of 4.16, 9 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-(2,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).