2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid

C26H30F3N5O6S — CID 70257116

IUPAC2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C26H30F3N5O6S/c27-26(28,29)16-41(39,40)33-20(13-17-5-2-1-3-6-17)23(37)34-12-4-11-25(34,14-21(35)36)24(38)32-15-18-7-9-19(10-8-18)22(30)31/h1-3,5-10,20,33H,4,11-16H2,(H3,30,31)(H,32,38)(H,35,36)/t20-,25-/m1/s1
InChIKeyVVOGQIBPJLCCKI-CJFMBICVSA-N
MW597.62 g/mol
LogP1.52
Rot. Bonds12

About 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid

2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 70257116) has the molecular formula C26H30F3N5O6S and a molecular weight of 597.62 g/mol. Its IUPAC name is 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid
PubChem CID70257116
Molecular FormulaC26H30F3N5O6S
Molecular Weight597.62 g/mol
Exact Mass597.19
IUPAC Name2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC(F)(F)F)cc1
InChIInChI=1S/C26H30F3N5O6S/c27-26(28,29)16-41(39,40)33-20(13-17-5-2-1-3-6-17)23(37)34-12-4-11-25(34,14-21(35)36)24(38)32-15-18-7-9-19(10-8-18)22(30)31/h1-3,5-10,20,33H,4,11-16H2,(H3,30,31)(H,32,38)(H,35,36)/t20-,25-/m1/s1
InChIKeyVVOGQIBPJLCCKI-CJFMBICVSA-N
XLogP1.52
TPSA182.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 70066726
2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 67689888
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 90714644
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid
CID 70065563
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
2-[[(2R)-1-[(1S,6R)-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-2-azabicyclo[4.1.0]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 20684687
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid (CID 70257116) is 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is VVOGQIBPJLCCKI-CJFMBICVSA-N. The full InChI is InChI=1S/C26H30F3N5O6S/c27-26(28,29)16-41(39,40)33-20(13-17-5-2-1-3-6-17)23(37)34-12-4-11-25(34,14-21(35)36)24(38)32-15-18-7-9-19(10-8-18)22(30)31/h1-3,5-10,20,33H,4,11-16H2,(H3,30,31)(H,32,38)(H,35,36)/t20-,25-/m1/s1.
What are the key properties of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid?
2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 597.62 g/mol, XLogP of 1.52, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 70257116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).