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

C55H53N7O12 — CID 90345032

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

prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (PubChem CID 90345032) has the molecular formula C55H53N7O12 and a molecular weight of 1004.07 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• PubChem CID: 90345032
• Molecular Formula: C55H53N7O12
• Molecular Weight: 1004.07 g/mol
• Exact Mass: 1003.38
• IUPAC Name: prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]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(OCC=C)cc5)cn4)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C
• InChI: InChI=1S/C55H53N7O12/c1-8-28-71-39-19-12-35(13-20-39)32-34(5)50(63)59-38-18-23-44(57-33-38)53(66)62-45(26-27-56)54(67)58-37-16-14-36(15-17-37)51(64)60-42-24-21-40(46(48(42)69-6)72-29-9-2)52(65)61-43-25-22-41(55(68)74-31-11-4)47(49(43)70-7)73-30-10-3/h8-25,32-33,45H,1-4,26,28-31H2,5-7H3,(H,58,67)(H,59,63)(H,60,64)(H,61,65)(H,62,66)/b34-32+/t45-/m0/s1
• InChIKey: NWJMKPSSFUNBNW-TWWLDPPYSA-N
• XLogP: 8.33
• TPSA: 254.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.07
LogP ≤ 5	8.33
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-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The IUPAC name of prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (CID 90345032) is prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]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-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The canonical SMILES for prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]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(OCC=C)cc5)cn4)cc3)c(OC)c2OCC=C)c(OC)c1OCC=C.

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

The InChIKey is NWJMKPSSFUNBNW-TWWLDPPYSA-N. The full InChI is InChI=1S/C55H53N7O12/c1-8-28-71-39-19-12-35(13-20-39)32-34(5)50(63)59-38-18-23-44(57-33-38)53(66)62-45(26-27-56)54(67)58-37-16-14-36(15-17-37)51(64)60-42-24-21-40(46(48(42)69-6)72-29-9-2)52(65)61-43-25-22-41(55(68)74-31-11-4)47(49(43)70-7)73-30-10-3/h8-25,32-33,45H,1-4,26,28-31H2,5-7H3,(H,58,67)(H,59,63)(H,60,64)(H,61,65)(H,62,66)/b34-32+/t45-/m0/s1.

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

prop-2-enyl 4-[[4-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate has a molecular weight of 1004.07 g/mol, XLogP of 8.33, 26 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-[[4-[[(2S)-3-cyano-2-[[5-[[(E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]amino]pyridine-2-carbonyl]amino]propanoyl]amino]benzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is sourced from PubChem (CID 90345032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).