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

C36H37N3O7 — CID 136593699

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

methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate (PubChem CID 136593699) has the molecular formula C36H37N3O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate
• PubChem CID: 136593699
• Molecular Formula: C36H37N3O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.26
• IUPAC Name: methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]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=Cc2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C36H37N3O7/c1-21(2)32(33(42)31-22(3)34(43)39-35(31)44)38-30(41)20-28(26-11-8-12-27(19-26)36(45)46-4)37-29(40)18-15-23-13-16-25(17-14-23)24-9-6-5-7-10-24/h5-19,21,28,32,39,43-44H,20H2,1-4H3,(H,37,40)(H,38,41)/t28?,32-/m0/s1
• InChIKey: RQOIUMIOYQFREL-YYMSGCCCSA-N
• XLogP: 5.47
• TPSA: 157.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	5.47
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 methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate?

The IUPAC name of methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate (CID 136593699) is methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate.

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

The canonical SMILES for methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]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=Cc2ccc(-c3ccccc3)cc2)c1.

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

The InChIKey is RQOIUMIOYQFREL-YYMSGCCCSA-N. The full InChI is InChI=1S/C36H37N3O7/c1-21(2)32(33(42)31-22(3)34(43)39-35(31)44)38-30(41)20-28(26-11-8-12-27(19-26)36(45)46-4)37-29(40)18-15-23-13-16-25(17-14-23)24-9-6-5-7-10-24/h5-19,21,28,32,39,43-44H,20H2,1-4H3,(H,37,40)(H,38,41)/t28?,32-/m0/s1.

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

methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate has a molecular weight of 623.71 g/mol, XLogP of 5.47, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[(2S)-1-(2,5-dihydroxy-4-methyl-1H-pyrrol-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-1-[3-(4-phenylphenyl)prop-2-enoylamino]propyl]benzoate is sourced from PubChem (CID 136593699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).