(2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate

C23H40N6O5S — CID 175137019

About (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate

(2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate (PubChem CID 175137019) has the molecular formula C23H40N6O5S and a molecular weight of 512.68 g/mol. Its IUPAC name is (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate.

Molecular Properties

• Compound Name: (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate
• PubChem CID: 175137019
• Molecular Formula: C23H40N6O5S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.28
• IUPAC Name: (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate
• SMILES: CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)CN2CC[C@@H](C)C[C@@H]2C(=O)O)C1.O
• InChI: InChI=1S/C23H38N6O4S.H2O/c1-15-8-10-29(19(12-15)22(30)31)14-18(6-4-9-26-23(24)25)28-34(32,33)20-7-3-5-17-11-16(2)13-27-21(17)20;/h3,5,7,15-16,18-19,27-28H,4,6,8-14H2,1-2H3,(H,30,31)(H4,24,25,26);1H2/t15-,16?,18?,19-;/m1./s1
• InChIKey: HTEHEMHGLBFWDZ-KEVGILTBSA-N
• XLogP: 0.35
• TPSA: 194.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate?

The IUPAC name of (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) is (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate.

What is the SMILES notation for (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate?

The canonical SMILES for (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate is CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)CN2CC[C@@H](C)C[C@@H]2C(=O)O)C1.O.

What is the InChIKey of (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate?

The InChIKey is HTEHEMHGLBFWDZ-KEVGILTBSA-N. The full InChI is InChI=1S/C23H38N6O4S.H2O/c1-15-8-10-29(19(12-15)22(30)31)14-18(6-4-9-26-23(24)25)28-34(32,33)20-7-3-5-17-11-16(2)13-27-21(17)20;/h3,5,7,15-16,18-19,27-28H,4,6,8-14H2,1-2H3,(H,30,31)(H4,24,25,26);1H2/t15-,16?,18?,19-;/m1./s1.

What are the key properties of (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate?

(2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate has a molecular weight of 512.68 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate is sourced from PubChem (CID 175137019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).