(2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide

C18H39N7O2S — CID 165092390

About (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide

(2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide (PubChem CID 165092390) has the molecular formula C18H39N7O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide
• PubChem CID: 165092390
• Molecular Formula: C18H39N7O2S
• Molecular Weight: 417.62 g/mol
• Exact Mass: 417.29
• IUPAC Name: (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide
• SMILES: CN[C@H](C)CCCCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CS)NC
• InChI: InChI=1S/C18H39N7O2S/c1-13(21-2)8-4-6-10-23-16(26)14(9-5-7-11-24-18(19)20)25-17(27)15(12-28)22-3/h13-15,21-22,28H,4-12H2,1-3H3,(H,23,26)(H,25,27)(H4,19,20,24)/t13-,14+,15+/m1/s1
• InChIKey: WXYGMUBMOLCJJQ-ILXRZTDVSA-N
• XLogP: -0.67
• TPSA: 146.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.62
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide (CID 165092390) is (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide is CN[C@H](C)CCCCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CS)NC.

What is the InChIKey of (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide?

The InChIKey is WXYGMUBMOLCJJQ-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H39N7O2S/c1-13(21-2)8-4-6-10-23-16(26)14(9-5-7-11-24-18(19)20)25-17(27)15(12-28)22-3/h13-15,21-22,28H,4-12H2,1-3H3,(H,23,26)(H,25,27)(H4,19,20,24)/t13-,14+,15+/m1/s1.

What are the key properties of (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide?

(2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide has a molecular weight of 417.62 g/mol, XLogP of -0.67, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(diaminomethylideneamino)-N-[(5R)-5-(methylamino)hexyl]-2-[[(2R)-2-(methylamino)-3-sulfanylpropanoyl]amino]hexanamide is sourced from PubChem (CID 165092390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).