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

C27H33N5O5S — CID 67692465

IUPAC1-[(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
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)C(=O)N2CC=C(C)CC2C(=O)O)c1
InChIInChI=1S/C27H33N5O5S/c1-17-8-11-32(24(12-17)27(34)35)26(33)23(14-18-4-3-5-20(13-18)25(28)29)30-38(36,37)22-7-6-19-9-10-31(2)16-21(19)15-22/h3-8,13,15,23-24,30H,9-12,14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24?/m0/s1
InChIKeyBTAGSLRYBPKFGK-UXMRNZNESA-N
MW539.66 g/mol
LogP1.48
Rot. Bonds8

About 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

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 (PubChem CID 67692465) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID67692465
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name1-[(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
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)C(=O)N2CC=C(C)CC2C(=O)O)c1
InChIInChI=1S/C27H33N5O5S/c1-17-8-11-32(24(12-17)27(34)35)26(33)23(14-18-4-3-5-20(13-18)25(28)29)30-38(36,37)22-7-6-19-9-10-31(2)16-21(19)15-22/h3-8,13,15,23-24,30H,9-12,14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24?/m0/s1
InChIKeyBTAGSLRYBPKFGK-UXMRNZNESA-N
XLogP1.48
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 51.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 22885576
ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67692309
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
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67568251
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67692272
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 44573378
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
methyl (2R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 70283551
3-[(2R)-2-[[3-(4-aminobutyl)phenyl]sulfonylamino]-3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 130388776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)CN(C)CC3)C(=O)N2CC=C(C)CC2C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is BTAGSLRYBPKFGK-UXMRNZNESA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-17-8-11-32(24(12-17)27(34)35)26(33)23(14-18-4-3-5-20(13-18)25(28)29)30-38(36,37)22-7-6-19-9-10-31(2)16-21(19)15-22/h3-8,13,15,23-24,30H,9-12,14,16H2,1-2H3,(H3,28,29)(H,34,35)/t23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.66 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67692465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).