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

C22H26FN5O2 — CID 153286885

IUPAC1-[(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)N2CC(c3ccccc3)CC2C(N)=O)cc1F
InChIInChI=1S/C22H26FN5O2/c1-13(22(30)27-11-14-7-8-17(20(24)25)18(23)9-14)28-12-16(10-19(28)21(26)29)15-5-3-2-4-6-15/h2-9,13,16,19H,10-12H2,1H3,(H3,24,25)(H2,26,29)(H,27,30)/t13-,16?,19?/m0/s1
InChIKeyPJIQMSBZLBESTJ-ISWZSGDOSA-N
MW411.48 g/mol
LogP1.46
Rot. Bonds7

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

1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 153286885) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID153286885
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name1-[(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)N2CC(c3ccccc3)CC2C(N)=O)cc1F
InChIInChI=1S/C22H26FN5O2/c1-13(22(30)27-11-14-7-8-17(20(24)25)18(23)9-14)28-12-16(10-19(28)21(26)29)15-5-3-2-4-6-15/h2-9,13,16,19H,10-12H2,1H3,(H3,24,25)(H2,26,29)(H,27,30)/t13-,16?,19?/m0/s1
InChIKeyPJIQMSBZLBESTJ-ISWZSGDOSA-N
XLogP1.46
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.46
H-Bond Donors ≤ 54
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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Related Compounds

(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
CID 45486355
N-(Benzylsulfonyl)-3-Cyclohexyl-D-Alanyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide
CID 46899736
MI-1148
CID 91758390
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
Kbw2L5CY92
CID 46905277
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[3-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
CID 73437618
deamino-Phg(4-MeNH2)-Arg-Gly(tBu)-Arg-NHBn(4-amidino)
CID 132281928
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide (CID 153286885) is 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(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)N2CC(c3ccccc3)CC2C(N)=O)cc1F.
What is the InChIKey of 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is PJIQMSBZLBESTJ-ISWZSGDOSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-13(22(30)27-11-14-7-8-17(20(24)25)18(23)9-14)28-12-16(10-19(28)21(26)29)15-5-3-2-4-6-15/h2-9,13,16,19H,10-12H2,1H3,(H3,24,25)(H2,26,29)(H,27,30)/t13-,16?,19?/m0/s1.
What are the key properties of 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide?
1-[(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 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153286885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).