(2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide

C22H26FN5O2 — CID 146976190

IUPAC(2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1F
InChIInChI=1S/C22H26FN5O2/c1-13(21(29)27-11-14-7-8-17(20(24)25)18(23)9-14)28-22(30)19-10-16(12-26-19)15-5-3-2-4-6-15/h2-9,13,16,19,26H,10-12H2,1H3,(H3,24,25)(H,27,29)(H,28,30)/t13-,16-,19+/m0/s1
InChIKeyANKBWYJXERYNII-IYJAJMOOSA-N
MW411.48 g/mol
LogP1.38
Rot. Bonds7

About (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide

(2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 146976190) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID146976190
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1F
InChIInChI=1S/C22H26FN5O2/c1-13(21(29)27-11-14-7-8-17(20(24)25)18(23)9-14)28-22(30)19-10-16(12-26-19)15-5-3-2-4-6-15/h2-9,13,16,19,26H,10-12H2,1H3,(H3,24,25)(H,27,29)(H,28,30)/t13-,16-,19+/m0/s1
InChIKeyANKBWYJXERYNII-IYJAJMOOSA-N
XLogP1.38
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 146976190) is (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3ccccc3)CN2)cc1F.
What is the InChIKey of (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is ANKBWYJXERYNII-IYJAJMOOSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-13(21(29)27-11-14-7-8-17(20(24)25)18(23)9-14)28-22(30)19-10-16(12-26-19)15-5-3-2-4-6-15/h2-9,13,16,19,26H,10-12H2,1H3,(H3,24,25)(H,27,29)(H,28,30)/t13-,16-,19+/m0/s1.
What are the key properties of (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
(2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 146976190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).