3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide

C34H41N3O7 — CID 136614223

About 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide

3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide (PubChem CID 136614223) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 136614223
• Molecular Formula: C34H41N3O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.29
• IUPAC Name: 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide
• SMILES: CCC(CC)C(NC(=O)CC(NC(=O)C=Cc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1)C(=O)c1c(O)[nH]c(O)c1C
• InChI: InChI=1S/C34H41N3O7/c1-6-22(7-2)31(32(40)30-20(5)33(41)37-34(30)42)36-29(39)17-25(24-12-10-23(11-13-24)19(3)4)35-28(38)15-9-21-8-14-26-27(16-21)44-18-43-26/h8-16,19,22,25,31,37,41-42H,6-7,17-18H2,1-5H3,(H,35,38)(H,36,39)
• InChIKey: WVGNUEHYAFKQIT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 149.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide (CID 136614223) is 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide is CCC(CC)C(NC(=O)CC(NC(=O)C=Cc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1)C(=O)c1c(O)[nH]c(O)c1C.

What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide?

The InChIKey is WVGNUEHYAFKQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O7/c1-6-22(7-2)31(32(40)30-20(5)33(41)37-34(30)42)36-29(39)17-25(24-12-10-23(11-13-24)19(3)4)35-28(38)15-9-21-8-14-26-27(16-21)44-18-43-26/h8-16,19,22,25,31,37,41-42H,6-7,17-18H2,1-5H3,(H,35,38)(H,36,39).

What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide?

3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide has a molecular weight of 603.72 g/mol, XLogP of 5.65, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-[1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-ethyl-1-oxopentan-2-yl]-3-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 136614223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).