methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate

C31H33N3O9 — CID 136657598

About methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate

methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate (PubChem CID 136657598) has the molecular formula C31H33N3O9 and a molecular weight of 591.62 g/mol. Its IUPAC name is methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate
• PubChem CID: 136657598
• Molecular Formula: C31H33N3O9
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.22
• IUPAC Name: methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate
• SMILES: COC(=O)c1cccc(C(CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)NC(=O)C=Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C31H33N3O9/c1-16(2)27(28(37)26-17(3)29(38)34-30(26)39)33-25(36)14-21(19-6-5-7-20(13-19)31(40)41-4)32-24(35)11-9-18-8-10-22-23(12-18)43-15-42-22/h5-13,16,21,27,34,38-39H,14-15H2,1-4H3,(H,32,35)(H,33,36)/t21?,27-/m0/s1
• InChIKey: FLIZNTAXICCJNC-YQAGWJQESA-N
• XLogP: 3.53
• TPSA: 176.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate?

The IUPAC name of methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate (CID 136657598) is methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate.

What is the SMILES notation for methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate?

The canonical SMILES for methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate is COC(=O)c1cccc(C(CC(=O)N[C@H](C(=O)c2c(O)[nH]c(O)c2C)C(C)C)NC(=O)C=Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate?

The InChIKey is FLIZNTAXICCJNC-YQAGWJQESA-N. The full InChI is InChI=1S/C31H33N3O9/c1-16(2)27(28(37)26-17(3)29(38)34-30(26)39)33-25(36)14-21(19-6-5-7-20(13-19)31(40)41-4)32-24(35)11-9-18-8-10-22-23(12-18)43-15-42-22/h5-13,16,21,27,34,38-39H,14-15H2,1-4H3,(H,32,35)(H,33,36)/t21?,27-/m0/s1.

What are the key properties of methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate?

methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate has a molecular weight of 591.62 g/mol, XLogP of 3.53, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 136657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).