N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

About N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 163518895) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name	N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID	163518895
Molecular Formula	C32H34N4O5
Molecular Weight	554.65 g/mol
Exact Mass	554.25
IUPAC Name	N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILES	O=C(NCc1ccccc1)C(=O)C(CC1CCCC1=O)NC(=O)C1C2CCC(C2)N1C(=O)c1cc2ccccc2[nH]1
InChI	InChI=1S/C32H34N4O5/c37-27-12-6-10-21(27)17-25(29(38)31(40)33-18-19-7-2-1-3-8-19)35-30(39)28-22-13-14-23(15-22)36(28)32(41)26-16-20-9-4-5-11-24(20)34-26/h1-5,7-9,11,16,21-23,25,28,34H,6,10,12-15,17-18H2,(H,33,40)(H,35,39)
InChIKey	XAOKMRRHRKWQAM-UHFFFAOYSA-N
XLogP	3.29
TPSA	128.44 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 163518895) is N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NCc1ccccc1)C(=O)C(CC1CCCC1=O)NC(=O)C1C2CCC(C2)N1C(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is XAOKMRRHRKWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c37-27-12-6-10-21(27)17-25(29(38)31(40)33-18-19-7-2-1-3-8-19)35-30(39)28-22-13-14-23(15-22)36(28)32(41)26-16-20-9-4-5-11-24(20)34-26/h1-5,7-9,11,16,21-23,25,28,34H,6,10,12-15,17-18H2,(H,33,40)(H,35,39).

What are the key properties of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(benzylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(1H-indole-2-carbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 163518895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).