N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide

C30H39N3O6 — CID 157375652

About N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide

N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide (PubChem CID 157375652) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide
• PubChem CID: 157375652
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide
• SMILES: COc1ccc(CC(CC(=O)C(C)NC(=O)C2=NC=CC2)C(=O)NC(CC2CCCC2)C(=O)C2(C)CO2)cc1
• InChI: InChI=1S/C30H39N3O6/c1-19(32-29(37)24-9-6-14-31-24)26(34)17-22(15-21-10-12-23(38-3)13-11-21)28(36)33-25(16-20-7-4-5-8-20)27(35)30(2)18-39-30/h6,10-14,19-20,22,25H,4-5,7-9,15-18H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: BSEVIJOQRMULGP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide?

The IUPAC name of N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide (CID 157375652) is N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide?

The canonical SMILES for N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide is COc1ccc(CC(CC(=O)C(C)NC(=O)C2=NC=CC2)C(=O)NC(CC2CCCC2)C(=O)C2(C)CO2)cc1.

What is the InChIKey of N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide?

The InChIKey is BSEVIJOQRMULGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-19(32-29(37)24-9-6-14-31-24)26(34)17-22(15-21-10-12-23(38-3)13-11-21)28(36)33-25(16-20-7-4-5-8-20)27(35)30(2)18-39-30/h6,10-14,19-20,22,25H,4-5,7-9,15-18H2,1-3H3,(H,32,37)(H,33,36).

What are the key properties of N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide?

N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[3-cyclopentyl-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 157375652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).