prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

C52H50N8O11 — CID 159202738

About prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (PubChem CID 159202738) has the molecular formula C52H50N8O11 and a molecular weight of 963.02 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• PubChem CID: 159202738
• Molecular Formula: C52H50N8O11
• Molecular Weight: 963.02 g/mol
• Exact Mass: 962.36
• IUPAC Name: prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• SMILES: C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(C)cc5)cn4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C
• InChI: InChI=1S/C52H50N8O11/c1-8-25-69-43-36(48(62)58-38-22-18-37(52(66)71-27-10-3)44(46(38)68-7)70-26-9-2)17-21-39(45(43)67-6)59-49(63)40-20-16-35(30-55-40)57-51(65)42(23-24-53)60-50(64)41-19-15-34(29-54-41)56-47(61)32(5)28-33-13-11-31(4)12-14-33/h8-22,28-30,42H,1-3,23,25-27H2,4-7H3,(H,56,61)(H,57,65)(H,58,62)(H,59,63)(H,60,64)/b32-28+/t42-/m0/s1
• InChIKey: FCAGSAAIKMCJJO-UUSNEZEHSA-N
• XLogP: 7.47
• TPSA: 258.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.02
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The IUPAC name of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (CID 159202738) is prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

What is the SMILES notation for prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The canonical SMILES for prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(C)cc5)cn4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C.

What is the InChIKey of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The InChIKey is FCAGSAAIKMCJJO-UUSNEZEHSA-N. The full InChI is InChI=1S/C52H50N8O11/c1-8-25-69-43-36(48(62)58-38-22-18-37(52(66)71-27-10-3)44(46(38)68-7)70-26-9-2)17-21-39(45(43)67-6)59-49(63)40-20-16-35(30-55-40)57-51(65)42(23-24-53)60-50(64)41-19-15-34(29-54-41)56-47(61)32(5)28-33-13-11-31(4)12-14-33/h8-22,28-30,42H,1-3,23,25-27H2,4-7H3,(H,56,61)(H,57,65)(H,58,62)(H,59,63)(H,60,64)/b32-28+/t42-/m0/s1.

What are the key properties of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate has a molecular weight of 963.02 g/mol, XLogP of 7.47, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is sourced from PubChem (CID 159202738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).