(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C19H34N6O7 — CID 15234527

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 15234527) has the molecular formula C19H34N6O7 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 15234527
• Molecular Formula: C19H34N6O7
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.25
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCCCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H34N6O7/c1-11(2)16(18(31)32)25-17(30)12(9-15(28)29)24-14(27)10-23-13(26)7-5-3-4-6-8-22-19(20)21/h11-12,16H,3-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H4,20,21,22)/t12-,16-/m0/s1
• InChIKey: YYAOPPYCNNUTDS-LRDDRELGSA-N
• XLogP: -1.49
• TPSA: 226.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	-1.49
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 (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 15234527) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CCCCCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is YYAOPPYCNNUTDS-LRDDRELGSA-N. The full InChI is InChI=1S/C19H34N6O7/c1-11(2)16(18(31)32)25-17(30)12(9-15(28)29)24-14(27)10-23-13(26)7-5-3-4-6-8-22-19(20)21/h11-12,16H,3-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H4,20,21,22)/t12-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 458.52 g/mol, XLogP of -1.49, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 15234527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).