tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038996) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	18038996
Molecular Formula	C27H42N4O4
Molecular Weight	486.66 g/mol
Exact Mass	486.32
IUPAC Name	tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChI	InChI=1S/C27H42N4O4/c1-10-11-20(6)29-24(32)23(21-16-18(4)12-13-19(21)5)31(15-14-28)25(33)22(17(2)3)30-26(34)35-27(7,8)9/h12-13,16-17,20,22-23H,10-11,15H2,1-9H3,(H,29,32)(H,30,34)
InChIKey	LNKRCBYLDOEHBH-UHFFFAOYSA-N
XLogP	4.55
TPSA	111.53 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038996) is tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cc(C)ccc1C)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LNKRCBYLDOEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O4/c1-10-11-20(6)29-24(32)23(21-16-18(4)12-13-19(21)5)31(15-14-28)25(33)22(17(2)3)30-26(34)35-27(7,8)9/h12-13,16-17,20,22-23H,10-11,15H2,1-9H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 486.66 g/mol, XLogP of 4.55, 10 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-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).