prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate

C49H45N7O10 — CID 142533823

About prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate

prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate (PubChem CID 142533823) has the molecular formula C49H45N7O10 and a molecular weight of 891.94 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
• PubChem CID: 142533823
• Molecular Formula: C49H45N7O10
• Molecular Weight: 891.94 g/mol
• Exact Mass: 891.32
• IUPAC Name: prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
• SMILES: C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc(NC(=O)c5ccc(C#N)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1
• InChI: InChI=1S/C49H45N7O10/c1-5-25-64-42-38(47(61)53-36-21-15-34(16-22-36)49(63)65-26-6-2)23-24-39(43(42)66-29(3)4)55-45(59)32-13-19-37(20-14-32)54-48(62)40(27-41(51)57)56-46(60)33-11-17-35(18-12-33)52-44(58)31-9-7-30(28-50)8-10-31/h5-24,29,40H,1-2,25-27H2,3-4H3,(H2,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t40-/m0/s1
• InChIKey: VPWCWEJPFBOWLV-FAIXQHPJSA-N
• XLogP: 6.62
• TPSA: 257.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.94
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?

The IUPAC name of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate (CID 142533823) is prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate.

What is the SMILES notation for prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?

The canonical SMILES for prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate is C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc(NC(=O)c5ccc(C#N)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1.

What is the InChIKey of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?

The InChIKey is VPWCWEJPFBOWLV-FAIXQHPJSA-N. The full InChI is InChI=1S/C49H45N7O10/c1-5-25-64-42-38(47(61)53-36-21-15-34(16-22-36)49(63)65-26-6-2)23-24-39(43(42)66-29(3)4)55-45(59)32-13-19-37(20-14-32)54-48(62)40(27-41(51)57)56-46(60)33-11-17-35(18-12-33)52-44(58)31-9-7-30(28-50)8-10-31/h5-24,29,40H,1-2,25-27H2,3-4H3,(H2,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t40-/m0/s1.

What are the key properties of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?

prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate has a molecular weight of 891.94 g/mol, XLogP of 6.62, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate is sourced from PubChem (CID 142533823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).