(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C14H26N6O6 — CID 145453572

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 145453572) has the molecular formula C14H26N6O6 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 145453572
• Molecular Formula: C14H26N6O6
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.19
• IUPAC Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C14H26N6O6/c1-7(15)11(23)19-8(4-5-10(21)22)12(24)20-9(13(25)26)3-2-6-18-14(16)17/h7-9H,2-6,15H2,1H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)(H4,16,17,18)/t7-,8-,9-/m0/s1
• InChIKey: NWVVKQZOVSTDBQ-CIUDSAMLSA-N
• XLogP: -2.69
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	-2.69
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 145453572) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is NWVVKQZOVSTDBQ-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H26N6O6/c1-7(15)11(23)19-8(4-5-10(21)22)12(24)20-9(13(25)26)3-2-6-18-14(16)17/h7-9H,2-6,15H2,1H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)(H4,16,17,18)/t7-,8-,9-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 374.40 g/mol, XLogP of -2.69, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145453572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).