(2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid

C19H34N4O6 — CID 101346343

About (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid (PubChem CID 101346343) has the molecular formula C19H34N4O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 101346343
• Molecular Formula: C19H34N4O6
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.25
• IUPAC Name: (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid
• SMILES: C=C(C[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C[C@](C)(N)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H34N4O6/c1-9(2)13(16(25)26)22-15(24)12(20)7-11(5)8-19(6,21)18(29)23-14(10(3)4)17(27)28/h9-10,12-14H,5,7-8,20-21H2,1-4,6H3,(H,22,24)(H,23,29)(H,25,26)(H,27,28)/t12-,13+,14+,19+/m1/s1
• InChIKey: MVYTVVSBJGSKEY-BZIRYSOJSA-N
• XLogP: -0.18
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid (CID 101346343) is (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid is C=C(C[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C)C[C@](C)(N)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid?

The InChIKey is MVYTVVSBJGSKEY-BZIRYSOJSA-N. The full InChI is InChI=1S/C19H34N4O6/c1-9(2)13(16(25)26)22-15(24)12(20)7-11(5)8-19(6,21)18(29)23-14(10(3)4)17(27)28/h9-10,12-14H,5,7-8,20-21H2,1-4,6H3,(H,22,24)(H,23,29)(H,25,26)(H,27,28)/t12-,13+,14+,19+/m1/s1.

What are the key properties of (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid has a molecular weight of 414.50 g/mol, XLogP of -0.18, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,6S)-2,6-diamino-7-[[(1S)-1-carboxy-2-methylpropyl]amino]-6-methyl-4-methylidene-7-oxoheptanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101346343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).