(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C17H32N6O6 — CID 145456126

About (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 145456126) has the molecular formula C17H32N6O6 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 145456126
• Molecular Formula: C17H32N6O6
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.24
• IUPAC Name: (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](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/C17H32N6O6/c1-3-9(2)13(18)15(27)22-10(6-7-12(24)25)14(26)23-11(16(28)29)5-4-8-21-17(19)20/h9-11,13H,3-8,18H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)(H4,19,20,21)/t9-,10-,11-,13-/m0/s1
• InChIKey: JDAWAWXGAUZPNJ-ZPFDUUQYSA-N
• XLogP: -1.67
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	-1.67
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 145456126) is (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC[C@H](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,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is JDAWAWXGAUZPNJ-ZPFDUUQYSA-N. The full InChI is InChI=1S/C17H32N6O6/c1-3-9(2)13(18)15(27)22-10(6-7-12(24)25)14(26)23-11(16(28)29)5-4-8-21-17(19)20/h9-11,13H,3-8,18H2,1-2H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)(H4,19,20,21)/t9-,10-,11-,13-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 416.48 g/mol, XLogP of -1.67, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145456126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).