2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine

C29H38FN5O4 — CID 153027019

About 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine

2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine (PubChem CID 153027019) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine
• PubChem CID: 153027019
• Molecular Formula: C29H38FN5O4
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine
• SMILES: CC(C)[C@H](CC(=O)c1ccc2cnccc2c1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C29H38FN5O4/c1-18(2)23(15-25(36)21-7-8-22-17-33-11-9-19(22)13-21)28(39)35-12-4-6-24(35)26(37)14-20(27(38)16-30)5-3-10-34-29(31)32/h7-9,11,13,17-18,20,23-24H,3-6,10,12,14-16H2,1-2H3,(H4,31,32,34)/t20-,23+,24+/m1/s1
• InChIKey: VDBHWWZUSBIHHW-QDSKXPNFSA-N
• XLogP: 3.24
• TPSA: 148.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine?

The IUPAC name of 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine (CID 153027019) is 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine.

What is the SMILES notation for 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine?

The canonical SMILES for 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine is CC(C)[C@H](CC(=O)c1ccc2cnccc2c1)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)CF.

What is the InChIKey of 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine?

The InChIKey is VDBHWWZUSBIHHW-QDSKXPNFSA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-18(2)23(15-25(36)21-7-8-22-17-33-11-9-19(22)13-21)28(39)35-12-4-6-24(35)26(37)14-20(27(38)16-30)5-3-10-34-29(31)32/h7-9,11,13,17-18,20,23-24H,3-6,10,12,14-16H2,1-2H3,(H4,31,32,34)/t20-,23+,24+/m1/s1.

What are the key properties of 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine?

2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine has a molecular weight of 539.65 g/mol, XLogP of 3.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-6-fluoro-4-[2-[(2S)-1-[(2S)-4-isoquinolin-6-yl-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexyl]guanidine is sourced from PubChem (CID 153027019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).