tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate

About tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate

tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate (PubChem CID 137288529) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Name	tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate
PubChem CID	137288529
Molecular Formula	C29H36N6O4
Molecular Weight	532.65 g/mol
Exact Mass	532.28
IUPAC Name	tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate
SMILES	CC(C)(C)OC(=O)C(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCCC4)cc[nH]c3=O)ccc2C1=O
InChI	InChI=1S/C29H36N6O4/c1-27(2,3)39-26(38)28(4,5)35-17-18-16-19(8-9-20(18)25(35)37)33-23(31)22-21(10-15-32-24(22)36)34-29(13-14-30)11-6-7-12-29/h8-10,15-16H,6-7,11-13,17H2,1-5H3,(H2,31,33)(H2,32,34,36)
InChIKey	QEIYCQZISUNKQT-UHFFFAOYSA-N
XLogP	4.13
TPSA	153.67 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate (CID 137288529) is tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)N1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCCC4)cc[nH]c3=O)ccc2C1=O.

What is the InChIKey of tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate?

The InChIKey is QEIYCQZISUNKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-27(2,3)39-26(38)28(4,5)35-17-18-16-19(8-9-20(18)25(35)37)33-23(31)22-21(10-15-32-24(22)36)34-29(13-14-30)11-6-7-12-29/h8-10,15-16H,6-7,11-13,17H2,1-5H3,(H2,31,33)(H2,32,34,36).

What are the key properties of tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate?

tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate has a molecular weight of 532.65 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 137288529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).