prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate

C50H47F3N8O10 — CID 154931745

About prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate

prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate (PubChem CID 154931745) has the molecular formula C50H47F3N8O10 and a molecular weight of 976.97 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]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-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
• PubChem CID: 154931745
• Molecular Formula: C50H47F3N8O10
• Molecular Weight: 976.97 g/mol
• Exact Mass: 976.34
• IUPAC Name: prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]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(C6(C(F)(F)F)NN6)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1
• InChI: InChI=1S/C50H47F3N8O10/c1-5-25-69-41-37(46(66)56-35-21-13-32(14-22-35)48(68)70-26-6-2)23-24-38(42(41)71-28(3)4)58-44(64)30-11-19-36(20-12-30)57-47(67)39(27-40(54)62)59-45(65)31-9-17-34(18-10-31)55-43(63)29-7-15-33(16-8-29)49(60-61-49)50(51,52)53/h5-24,28,39,60-61H,1-2,25-27H2,3-4H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t39-/m0/s1
• InChIKey: ZXRWNHFTTXKWJM-KDXMTYKHSA-N
• XLogP: 6.57
• TPSA: 277.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]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-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate (CID 154931745) is prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]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-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]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-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]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(C6(C(F)(F)F)NN6)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1.

What is the InChIKey of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?

The InChIKey is ZXRWNHFTTXKWJM-KDXMTYKHSA-N. The full InChI is InChI=1S/C50H47F3N8O10/c1-5-25-69-41-37(46(66)56-35-21-13-32(14-22-35)48(68)70-26-6-2)23-24-38(42(41)71-28(3)4)58-44(64)30-11-19-36(20-12-30)57-47(67)39(27-40(54)62)59-45(65)31-9-17-34(18-10-31)55-43(63)29-7-15-33(16-8-29)49(60-61-49)50(51,52)53/h5-24,28,39,60-61H,1-2,25-27H2,3-4H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t39-/m0/s1.

What are the key properties of prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate?

prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate has a molecular weight of 976.97 g/mol, XLogP of 6.57, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate is sourced from PubChem (CID 154931745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).