1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane

C26H44N6O5S — CID 143733545

IUPAC1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane
SMILESCC.CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2N(C)CC(C)C3)C(C(=O)O)C1
InChIInChI=1S/C24H38N6O5S.C2H6/c1-15-9-11-30(19(13-15)23(32)33)22(31)18(7-5-10-27-24(25)26)28-36(34,35)20-8-4-6-17-12-16(2)14-29(3)21(17)20;1-2/h4,6,8,15-16,18-19,28H,5,7,9-14H2,1-3H3,(H,32,33)(H4,25,26,27);1-2H3
InChIKeyDPYGPJQFTBOFRR-UHFFFAOYSA-N
MW552.74 g/mol
LogP1.75
Rot. Bonds9

About 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane

1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane (PubChem CID 143733545) has the molecular formula C26H44N6O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane
PubChem CID143733545
Molecular FormulaC26H44N6O5S
Molecular Weight552.74 g/mol
Exact Mass552.31
IUPAC Name1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane
SMILESCC.CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2N(C)CC(C)C3)C(C(=O)O)C1
InChIInChI=1S/C24H38N6O5S.C2H6/c1-15-9-11-30(19(13-15)23(32)33)22(31)18(7-5-10-27-24(25)26)28-36(34,35)20-8-4-6-17-12-16(2)14-29(3)21(17)20;1-2/h4,6,8,15-16,18-19,28H,5,7,9-14H2,1-3H3,(H,32,33)(H4,25,26,27);1-2H3
InChIKeyDPYGPJQFTBOFRR-UHFFFAOYSA-N
XLogP1.75
TPSA171.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane with MolForge

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Related Compounds

(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 6321206
(2S,4S)-1-[(2R)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 93289040
(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate
CID 139025532
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3,5-dimethyl-4-propoxyphenyl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 70259180
(2S,4S)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762465
(2S,4R)-1-[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 124762464
(2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate
CID 175137019
2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
CID 10599067
(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 163202955
2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 10719537
(2R,4R)-1-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 87998850
6-[4-[5-(diaminomethylideneamino)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid
CID 70089395

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane?
The IUPAC name of 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane (CID 143733545) is 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane.
What is the SMILES notation for 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane?
The canonical SMILES for 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane is CC.CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2N(C)CC(C)C3)C(C(=O)O)C1.
What is the InChIKey of 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane?
The InChIKey is DPYGPJQFTBOFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O5S.C2H6/c1-15-9-11-30(19(13-15)23(32)33)22(31)18(7-5-10-27-24(25)26)28-36(34,35)20-8-4-6-17-12-16(2)14-29(3)21(17)20;1-2/h4,6,8,15-16,18-19,28H,5,7,9-14H2,1-3H3,(H,32,33)(H4,25,26,27);1-2H3.
What are the key properties of 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane?
1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane has a molecular weight of 552.74 g/mol, XLogP of 1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diaminomethylideneamino)-2-[(1,3-dimethyl-3,4-dihydro-2H-quinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;ethane is sourced from PubChem (CID 143733545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).