(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

C27H39N7O4S — CID 25176893

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol (PubChem CID 25176893) has the molecular formula C27H39N7O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
• PubChem CID: 25176893
• Molecular Formula: C27H39N7O4S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.28
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
• SMILES: NC(N)=NCCC[C@H](N)C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
• InChI: InChI=1S/C21H25N3O2S.C6H14N4O2/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;7-4(5(11)12)2-1-3-10-6(8)9/h1-8,25H,9-16H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
• InChIKey: YWINLRWDJAWKSM-VWMHFEHESA-N
• XLogP: 1.31
• TPSA: 176.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol (CID 25176893) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol is NC(N)=NCCC[C@H](N)C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?

The InChIKey is YWINLRWDJAWKSM-VWMHFEHESA-N. The full InChI is InChI=1S/C21H25N3O2S.C6H14N4O2/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;7-4(5(11)12)2-1-3-10-6(8)9/h1-8,25H,9-16H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol has a molecular weight of 557.72 g/mol, XLogP of 1.31, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol is sourced from PubChem (CID 25176893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).