(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride

C26H40Cl2N6O5S — CID 67662911

IUPAC(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC=C(CC(N)C(=O)[C@]2(C(=O)O)C[C@H](C)CCN2S(=O)(=O)c2ccc3c(c2)CN(C)CC3)C1
InChIInChI=1S/C26H38N6O5S.2ClH/c1-17-7-11-32(38(36,37)21-6-5-19-8-10-30(2)16-20(19)13-21)26(14-17,24(34)35)23(33)22(27)12-18-4-3-9-31(15-18)25(28)29;;/h4-6,13,17,22H,3,7-12,14-16,27H2,1-2H3,(H3,28,29)(H,34,35);2*1H/t17-,22?,26+;;/m1../s1
InChIKeyDNUCXXBYUXJIHR-BTLMBGMUSA-N
MW619.62 g/mol
LogP1.57
Rot. Bonds7

About (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride

(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride (PubChem CID 67662911) has the molecular formula C26H40Cl2N6O5S and a molecular weight of 619.62 g/mol. Its IUPAC name is (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride
PubChem CID67662911
Molecular FormulaC26H40Cl2N6O5S
Molecular Weight619.62 g/mol
Exact Mass618.22
IUPAC Name(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC=C(CC(N)C(=O)[C@]2(C(=O)O)C[C@H](C)CCN2S(=O)(=O)c2ccc3c(c2)CN(C)CC3)C1
InChIInChI=1S/C26H38N6O5S.2ClH/c1-17-7-11-32(38(36,37)21-6-5-19-8-10-30(2)16-20(19)13-21)26(14-17,24(34)35)23(33)22(27)12-18-4-3-9-31(15-18)25(28)29;;/h4-6,13,17,22H,3,7-12,14-16,27H2,1-2H3,(H3,28,29)(H,34,35);2*1H/t17-,22?,26+;;/m1../s1
InChIKeyDNUCXXBYUXJIHR-BTLMBGMUSA-N
XLogP1.57
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.62
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

7-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydrochloride
CID 18536532
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 11478099
4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid
CID 18536416
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(piperidin-4-ylsulfamoyl)piperidine-4-carboxylic acid;hydrochloride
CID 10208729
ethyl (2R,4R)-1-[(2R)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
CID 67692210
1-[(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 67692465
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
CID 6733360
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide
CID 54538427
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropane-1-carboxylic acid
CID 67524469
1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 100637360
2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid
CID 54520370

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride (CID 67662911) is (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCC=C(CC(N)C(=O)[C@]2(C(=O)O)C[C@H](C)CCN2S(=O)(=O)c2ccc3c(c2)CN(C)CC3)C1.
What is the InChIKey of (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride?
The InChIKey is DNUCXXBYUXJIHR-BTLMBGMUSA-N. The full InChI is InChI=1S/C26H38N6O5S.2ClH/c1-17-7-11-32(38(36,37)21-6-5-19-8-10-30(2)16-20(19)13-21)26(14-17,24(34)35)23(33)22(27)12-18-4-3-9-31(15-18)25(28)29;;/h4-6,13,17,22H,3,7-12,14-16,27H2,1-2H3,(H3,28,29)(H,34,35);2*1H/t17-,22?,26+;;/m1../s1.
What are the key properties of (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride?
(2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride has a molecular weight of 619.62 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[2-amino-3-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-5-yl)propanoyl]-4-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]piperidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 67662911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).