(2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C24H27ClF2N5O4P — CID 130306491

About (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 130306491) has the molecular formula C24H27ClF2N5O4P and a molecular weight of 553.93 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 130306491
• Molecular Formula: C24H27ClF2N5O4P
• Molecular Weight: 553.93 g/mol
• Exact Mass: 553.15
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(N)(N)=O)ccc12
• InChI: InChI=1S/C24H27ClF2N5O4P/c1-13(33)18-11-31(20-8-16(37(28,29)36)5-6-17(18)20)12-22(34)32-10-15(26)7-21(32)24(35)30-9-14-3-2-4-19(25)23(14)27/h2-6,8,11,15,21-22,34H,7,9-10,12H2,1H3,(H,30,35)(H4,28,29,36)/t15-,21+,22?/m1/s1
• InChIKey: LJLWJQZEYHXHBR-XLRMLUQGSA-N
• XLogP: 2.42
• TPSA: 143.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.93
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 130306491) is (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(P(N)(N)=O)ccc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is LJLWJQZEYHXHBR-XLRMLUQGSA-N. The full InChI is InChI=1S/C24H27ClF2N5O4P/c1-13(33)18-11-31(20-8-16(37(28,29)36)5-6-17(18)20)12-22(34)32-10-15(26)7-21(32)24(35)30-9-14-3-2-4-19(25)23(14)27/h2-6,8,11,15,21-22,34H,7,9-10,12H2,1H3,(H,30,35)(H4,28,29,36)/t15-,21+,22?/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 553.93 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-6-diaminophosphorylindol-1-yl)-1-hydroxyethyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 130306491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).