6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid

C26H43N7O5S — CID 70089396

About 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid

6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid (PubChem CID 70089396) has the molecular formula C26H43N7O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid
• PubChem CID: 70089396
• Molecular Formula: C26H43N7O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.30
• IUPAC Name: 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid
• SMILES: CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CCCCCC(=O)O)CC2)C1
• InChI: InChI=1S/C26H43N7O5S/c1-19-17-20-7-5-9-22(24(20)30-18-19)39(37,38)31-21(8-6-11-29-26(27)28)25(36)33-15-13-32(14-16-33)12-4-2-3-10-23(34)35/h5,7,9,19,21,30-31H,2-4,6,8,10-18H2,1H3,(H,34,35)(H4,27,28,29)/t19?,21-/m0/s1
• InChIKey: ZBFYHPVPIDZBDK-QWAKEFERSA-N
• XLogP: 0.78
• TPSA: 183.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid?

The IUPAC name of 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid (CID 70089396) is 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid?

The canonical SMILES for 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid is CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CCCCCC(=O)O)CC2)C1.

What is the InChIKey of 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid?

The InChIKey is ZBFYHPVPIDZBDK-QWAKEFERSA-N. The full InChI is InChI=1S/C26H43N7O5S/c1-19-17-20-7-5-9-22(24(20)30-18-19)39(37,38)31-21(8-6-11-29-26(27)28)25(36)33-15-13-32(14-16-33)12-4-2-3-10-23(34)35/h5,7,9,19,21,30-31H,2-4,6,8,10-18H2,1H3,(H,34,35)(H4,27,28,29)/t19?,21-/m0/s1.

What are the key properties of 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid?

6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid has a molecular weight of 565.74 g/mol, XLogP of 0.78, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 70089396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).