2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C39H45N5O11S — CID 68751200

About 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 68751200) has the molecular formula C39H45N5O11S and a molecular weight of 791.88 g/mol. Its IUPAC name is 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 68751200
• Molecular Formula: C39H45N5O11S
• Molecular Weight: 791.88 g/mol
• Exact Mass: 791.28
• IUPAC Name: 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=CCCCN(C[C@H](C(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C39H45N5O11S/c1-6-8-13-20-42(56(52,53)32-17-12-11-16-30(32)44(50)51)24-29(36(47)55-38(3,4)5)35(46)43-23-27(54-34-28-15-10-9-14-25(28)18-19-40-34)21-31(43)33(45)41-39(37(48)49)22-26(39)7-2/h6-7,9-12,14-19,26-27,29,31H,1-2,8,13,20-24H2,3-5H3,(H,41,45)(H,48,49)/t26?,27-,29+,31+,39?/m1/s1
• InChIKey: BXDYPQKHNSFMFO-JNVGPCDMSA-N
• XLogP: 4.25
• TPSA: 215.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.88
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 68751200) is 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C=CCCCN(C[C@H](C(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)NC1(C(=O)O)CC1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is BXDYPQKHNSFMFO-JNVGPCDMSA-N. The full InChI is InChI=1S/C39H45N5O11S/c1-6-8-13-20-42(56(52,53)32-17-12-11-16-30(32)44(50)51)24-29(36(47)55-38(3,4)5)35(46)43-23-27(54-34-28-15-10-9-14-25(28)18-19-40-34)21-31(43)33(45)41-39(37(48)49)22-26(39)7-2/h6-7,9-12,14-19,26-27,29,31H,1-2,8,13,20-24H2,3-5H3,(H,41,45)(H,48,49)/t26?,27-,29+,31+,39?/m1/s1.

What are the key properties of 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 791.88 g/mol, XLogP of 4.25, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-1-[[(2S,4R)-4-isoquinolin-1-yloxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68751200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).