(2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C38H41N5O8S — CID 42602755

About (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

(2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 42602755) has the molecular formula C38H41N5O8S and a molecular weight of 727.84 g/mol. Its IUPAC name is (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 42602755
• Molecular Formula: C38H41N5O8S
• Molecular Weight: 727.84 g/mol
• Exact Mass: 727.27
• IUPAC Name: (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)C(C(C)C)N(O)C(=O)CCc1ccc(OC)cc1)C(=O)O
• InChI: InChI=1S/C38H41N5O8S/c1-5-24-20-38(24,37(47)48)41-34(45)29-19-26(51-35-32(30-11-8-18-52-30)39-27-9-6-7-10-28(27)40-35)21-42(29)36(46)33(22(2)3)43(49)31(44)17-14-23-12-15-25(50-4)16-13-23/h5-13,15-16,18,22,24,26,29,33,49H,1,14,17,19-21H2,2-4H3,(H,41,45)(H,47,48)/t24-,26-,29+,33?,38?/m1/s1
• InChIKey: XERVCMHSGZPPNN-XAZHZYISSA-N
• XLogP: 4.74
• TPSA: 171.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.84
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 42602755) is (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)C(C(C)C)N(O)C(=O)CCc1ccc(OC)cc1)C(=O)O.

What is the InChIKey of (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is XERVCMHSGZPPNN-XAZHZYISSA-N. The full InChI is InChI=1S/C38H41N5O8S/c1-5-24-20-38(24,37(47)48)41-34(45)29-19-26(51-35-32(30-11-8-18-52-30)39-27-9-6-7-10-28(27)40-35)21-42(29)36(46)33(22(2)3)43(49)31(44)17-14-23-12-15-25(50-4)16-13-23/h5-13,15-16,18,22,24,26,29,33,49H,1,14,17,19-21H2,2-4H3,(H,41,45)(H,47,48)/t24-,26-,29+,33?,38?/m1/s1.

What are the key properties of (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

(2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 727.84 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethenyl-1-[[(2S,4R)-1-[2-[hydroxy-[3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 42602755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).