(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C18H29N6O4+ — CID 7408523

About (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 7408523) has the molecular formula C18H29N6O4+ and a molecular weight of 393.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 7408523
• Molecular Formula: C18H29N6O4+
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N)C(=O)[O-]
• InChI: InChI=1S/C18H28N6O4/c1-11(17(27)28)23-16(26)14(10-12-6-3-2-4-7-12)24-15(25)13(19)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/p+1/t11-,13-,14-/m0/s1
• InChIKey: CZUHPNLXLWMYMG-UBHSHLNASA-O
• XLogP: -5.29
• TPSA: 191.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

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-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 7408523) is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N)C(=O)[O-].

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is CZUHPNLXLWMYMG-UBHSHLNASA-O. The full InChI is InChI=1S/C18H28N6O4/c1-11(17(27)28)23-16(26)14(10-12-6-3-2-4-7-12)24-15(25)13(19)8-5-9-22-18(20)21/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/p+1/t11-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 393.47 g/mol, XLogP of -5.29, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 7408523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).