(2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C41H48N6O6 — CID 23957881

About (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23957881) has the molecular formula C41H48N6O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 23957881
• Molecular Formula: C41H48N6O6
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.36
• IUPAC Name: (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3CCCN3)cc2)c2ccc(NC(=O)[C@H]3CCCN3)cc21
• InChI: InChI=1S/C41H48N6O6/c1-26(7-4-12-37(49)46-24-29-9-3-2-8-28(29)21-32(46)25-48)41(53)33-22-31(45-39(51)35-11-6-20-43-35)17-18-36(33)47(40(41)52)23-27-13-15-30(16-14-27)44-38(50)34-10-5-19-42-34/h2-4,7-9,13-18,22,26,32,34-35,42-43,48,53H,5-6,10-12,19-21,23-25H2,1H3,(H,44,50)(H,45,51)/b7-4+/t26-,32-,34+,35+,41+/m0/s1
• InChIKey: HRXDXARCFKKKFW-VZJAVKJNSA-N
• XLogP: 3.33
• TPSA: 163.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23957881) is (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3CCCN3)cc2)c2ccc(NC(=O)[C@H]3CCCN3)cc21.

What is the InChIKey of (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is HRXDXARCFKKKFW-VZJAVKJNSA-N. The full InChI is InChI=1S/C41H48N6O6/c1-26(7-4-12-37(49)46-24-29-9-3-2-8-28(29)21-32(46)25-48)41(53)33-22-31(45-39(51)35-11-6-20-43-35)17-18-36(33)47(40(41)52)23-27-13-15-30(16-14-27)44-38(50)34-10-5-19-42-34/h2-4,7-9,13-18,22,26,32,34-35,42-43,48,53H,5-6,10-12,19-21,23-25H2,1H3,(H,44,50)(H,45,51)/b7-4+/t26-,32-,34+,35+,41+/m0/s1.

What are the key properties of (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 720.87 g/mol, XLogP of 3.33, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]indol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23957881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).