(2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid

C32H35N5O10S — CID 68613130

About (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 68613130) has the molecular formula C32H35N5O10S and a molecular weight of 681.72 g/mol. Its IUPAC name is (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68613130
• Molecular Formula: C32H35N5O10S
• Molecular Weight: 681.72 g/mol
• Exact Mass: 681.21
• IUPAC Name: (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C=CCCCOC(=O)N[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1C[C@H](Oc2nccc3ccc(C=C)cc23)C[C@@]1(C)C(=O)O
• InChI: InChI=1S/C32H35N5O10S/c1-4-6-9-16-46-31(41)35-25(19-34-48(44,45)27-11-8-7-10-26(27)37(42)43)29(38)36-20-23(18-32(36,3)30(39)40)47-28-24-17-21(5-2)12-13-22(24)14-15-33-28/h4-5,7-8,10-15,17,23,25,34H,1-2,6,9,16,18-20H2,3H3,(H,35,41)(H,39,40)/t23-,25+,32+/m1/s1
• InChIKey: LUOCJVDSVHHYEB-UCRLTYHRSA-N
• XLogP: 3.65
• TPSA: 207.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.72
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 68613130) is (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid is C=CCCCOC(=O)N[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1C[C@H](Oc2nccc3ccc(C=C)cc23)C[C@@]1(C)C(=O)O.

What is the InChIKey of (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LUOCJVDSVHHYEB-UCRLTYHRSA-N. The full InChI is InChI=1S/C32H35N5O10S/c1-4-6-9-16-46-31(41)35-25(19-34-48(44,45)27-11-8-7-10-26(27)37(42)43)29(38)36-20-23(18-32(36,3)30(39)40)47-28-24-17-21(5-2)12-13-22(24)14-15-33-28/h4-5,7-8,10-15,17,23,25,34H,1-2,6,9,16,18-20H2,3H3,(H,35,41)(H,39,40)/t23-,25+,32+/m1/s1.

What are the key properties of (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid?

(2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 681.72 g/mol, XLogP of 3.65, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[(2S)-3-[(2-nitrophenyl)sulfonylamino]-2-(pent-4-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68613130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).