(2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C31H35N5O8S2 — CID 42602387

About (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 42602387) has the molecular formula C31H35N5O8S2 and a molecular weight of 669.78 g/mol. Its IUPAC name is (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 42602387
• Molecular Formula: C31H35N5O8S2
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.19
• IUPAC Name: (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-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-c2cccs2)CN1C(=O)C(C(C)C)N(O)S(=O)(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C31H35N5O8S2/c1-4-18-15-31(18,30(39)40)34-27(37)23-14-19(16-35(23)29(38)26(17(2)3)36(41)46(42,43)20-11-12-20)44-28-25(24-10-7-13-45-24)32-21-8-5-6-9-22(21)33-28/h4-10,13,17-20,23,26,41H,1,11-12,14-16H2,2-3H3,(H,34,37)(H,39,40)/t18-,19-,23+,26?,31?/m1/s1
• InChIKey: JXDHIHHBHZJWAC-KEJGUVOFSA-N
• XLogP: 3.06
• TPSA: 179.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 42602387) is (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-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-c2cccs2)CN1C(=O)C(C(C)C)N(O)S(=O)(=O)C1CC1)C(=O)O.

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

The InChIKey is JXDHIHHBHZJWAC-KEJGUVOFSA-N. The full InChI is InChI=1S/C31H35N5O8S2/c1-4-18-15-31(18,30(39)40)34-27(37)23-14-19(16-35(23)29(38)26(17(2)3)36(41)46(42,43)20-11-12-20)44-28-25(24-10-7-13-45-24)32-21-8-5-6-9-22(21)33-28/h4-10,13,17-20,23,26,41H,1,11-12,14-16H2,2-3H3,(H,34,37)(H,39,40)/t18-,19-,23+,26?,31?/m1/s1.

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

(2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 669.78 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 42602387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).