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

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

tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021818) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID	18021818
Molecular Formula	C25H38N4O5
Molecular Weight	474.60 g/mol
Exact Mass	474.28
IUPAC Name	tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILES	CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cccc(C)c1O
InChI	InChI=1S/C25H38N4O5/c1-9-16(4)19(28-24(33)34-25(6,7)8)23(32)29(14-13-26)20(22(31)27-15(2)3)18-12-10-11-17(5)21(18)30/h10-12,15-16,19-20,30H,9,14H2,1-8H3,(H,27,31)(H,28,33)
InChIKey	BHCMGYVJDHPMCB-UHFFFAOYSA-N
XLogP	3.56
TPSA	131.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021818) is tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BHCMGYVJDHPMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-9-16(4)19(28-24(33)34-25(6,7)8)23(32)29(14-13-26)20(22(31)27-15(2)3)18-12-10-11-17(5)21(18)30/h10-12,15-16,19-20,30H,9,14H2,1-8H3,(H,27,31)(H,28,33).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 3.56, 9 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-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).