2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride

C23H32Cl2N6O4 — CID 67729893

IUPAC2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(/N=C/C(=O)O)C2CC3CCC2C3)cn1
InChIInChI=1S/C23H30N6O4.2ClH/c24-21(25)17-6-4-14(10-26-17)11-28-22(32)18-2-1-7-29(18)23(33)20(27-12-19(30)31)16-9-13-3-5-15(16)8-13;;/h4,6,10,12-13,15-16,18,20H,1-3,5,7-9,11H2,(H3,24,25)(H,28,32)(H,30,31);2*1H/b27-12+;;/t13?,15?,16?,18-,20?;;/m0../s1
InChIKeyDKLDDDFMYVDTQN-KHSPIIJSSA-N
MW527.45 g/mol
LogP1.78
Rot. Bonds8

About 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride

2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride (PubChem CID 67729893) has the molecular formula C23H32Cl2N6O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride
PubChem CID67729893
Molecular FormulaC23H32Cl2N6O4
Molecular Weight527.45 g/mol
Exact Mass526.19
IUPAC Name2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(/N=C/C(=O)O)C2CC3CCC2C3)cn1
InChIInChI=1S/C23H30N6O4.2ClH/c24-21(25)17-6-4-14(10-26-17)11-28-22(32)18-2-1-7-29(18)23(33)20(27-12-19(30)31)16-9-13-3-5-15(16)8-13;;/h4,6,10,12-13,15-16,18,20H,1-3,5,7-9,11H2,(H3,24,25)(H,28,32)(H,30,31);2*1H/b27-12+;;/t13?,15?,16?,18-,20?;;/m0../s1
InChIKeyDKLDDDFMYVDTQN-KHSPIIJSSA-N
XLogP1.78
TPSA161.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 51.78
H-Bond Donors ≤ 54
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

(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 85055941
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
2-[2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid
CID 57025784
N-[(6-carbamimidoyl-3-pyridinyl)methyl]-3,4-dihydro-2H-pyrrole-3-carboxamide
CID 140983077
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride?
The IUPAC name of 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride (CID 67729893) is 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride.
What is the SMILES notation for 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride?
The canonical SMILES for 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(/N=C/C(=O)O)C2CC3CCC2C3)cn1.
What is the InChIKey of 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride?
The InChIKey is DKLDDDFMYVDTQN-KHSPIIJSSA-N. The full InChI is InChI=1S/C23H30N6O4.2ClH/c24-21(25)17-6-4-14(10-26-17)11-28-22(32)18-2-1-7-29(18)23(33)20(27-12-19(30)31)16-9-13-3-5-15(16)8-13;;/h4,6,10,12-13,15-16,18,20H,1-3,5,7-9,11H2,(H3,24,25)(H,28,32)(H,30,31);2*1H/b27-12+;;/t13?,15?,16?,18-,20?;;/m0../s1.
What are the key properties of 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride?
2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride has a molecular weight of 527.45 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bicyclo[2.2.1]heptanyl)-2-[(2S)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]iminoacetic acid;dihydrochloride is sourced from PubChem (CID 67729893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).