(2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C39H47N5O8 — CID 24985812

About (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 24985812) has the molecular formula C39H47N5O8 and a molecular weight of 713.83 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 24985812
• Molecular Formula: C39H47N5O8
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.34
• IUPAC Name: (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2/C=C/c2ccc(OC)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H47N5O8/c1-9-24-21-39(24,35(47)48)43-32(45)30-20-26(22-44(30)34(46)31(37(2,3)4)42-36(49)52-38(5,6)7)51-33-29(40-27-12-10-11-13-28(27)41-33)19-16-23-14-17-25(50-8)18-15-23/h9-19,24,26,30-31H,1,20-22H2,2-8H3,(H,42,49)(H,43,45)(H,47,48)/b19-16+/t24-,26-,30+,31-,39?/m1/s1
• InChIKey: ZYBXLVWQTPGLJV-QLXOXJSSSA-N
• XLogP: 5.24
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 24985812) is (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2/C=C/c2ccc(OC)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is ZYBXLVWQTPGLJV-QLXOXJSSSA-N. The full InChI is InChI=1S/C39H47N5O8/c1-9-24-21-39(24,35(47)48)43-32(45)30-20-26(22-44(30)34(46)31(37(2,3)4)42-36(49)52-38(5,6)7)51-33-29(40-27-12-10-11-13-28(27)41-33)19-16-23-14-17-25(50-8)18-15-23/h9-19,24,26,30-31H,1,20-22H2,2-8H3,(H,42,49)(H,43,45)(H,47,48)/b19-16+/t24-,26-,30+,31-,39?/m1/s1.

What are the key properties of (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 713.83 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 24985812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).