N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide

About N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide

N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide (PubChem CID 158010511) has the molecular formula C38H44N2O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name	N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide
PubChem CID	158010511
Molecular Formula	C38H44N2O5
Molecular Weight	608.78 g/mol
Exact Mass	608.33
IUPAC Name	N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide
SMILES	CC1=C(C(=O)CC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)CC(CC2CCCC2)C(=O)C2(C)CO2)Cc2ccccc21
InChI	InChI=1S/C38H44N2O5/c1-23(16-34(41)31-18-26-12-6-7-13-29(26)24(31)2)37(44)40-33(19-28-21-39-32-15-9-8-14-30(28)32)35(42)20-27(17-25-10-4-5-11-25)36(43)38(3)22-45-38/h6-9,12-15,21,23,25,27,33,39H,4-5,10-11,16-20,22H2,1-3H3,(H,40,44)
InChIKey	XNBJAEUIKIRXED-UHFFFAOYSA-N
XLogP	6.33
TPSA	108.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide?

The IUPAC name of N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide (CID 158010511) is N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide.

What is the SMILES notation for N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide?

The canonical SMILES for N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide is CC1=C(C(=O)CC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)CC(CC2CCCC2)C(=O)C2(C)CO2)Cc2ccccc21.

What is the InChIKey of N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide?

The InChIKey is XNBJAEUIKIRXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O5/c1-23(16-34(41)31-18-26-12-6-7-13-29(26)24(31)2)37(44)40-33(19-28-21-39-32-15-9-8-14-30(28)32)35(42)20-27(17-25-10-4-5-11-25)36(43)38(3)22-45-38/h6-9,12-15,21,23,25,27,33,39H,4-5,10-11,16-20,22H2,1-3H3,(H,40,44).

What are the key properties of N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide?

N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide has a molecular weight of 608.78 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(cyclopentylmethyl)-1-(1H-indol-3-yl)-6-(2-methyloxiran-2-yl)-3,6-dioxohexan-2-yl]-2-methyl-4-(3-methyl-1H-inden-2-yl)-4-oxobutanamide is sourced from PubChem (CID 158010511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).