(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid

C17H23N7O8 — CID 135474715

About (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid

(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid (PubChem CID 135474715) has the molecular formula C17H23N7O8 and a molecular weight of 453.41 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
• PubChem CID: 135474715
• Molecular Formula: C17H23N7O8
• Molecular Weight: 453.41 g/mol
• Exact Mass: 453.16
• IUPAC Name: (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
• SMILES: [N-]=[N+]=CC(=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N[C@H](CCC(=O)C=[N+]=[N-])C(=O)O
• InChI: InChI=1S/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13H,1-6,18H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t11-,12+,13-/m1/s1
• InChIKey: MNHVIVWFCMBFCV-FRRDWIJNSA-N
• XLogP: -2.47
• TPSA: 265.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.41
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid (CID 135474715) is (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)N[C@H](CCC(=O)C=[N+]=[N-])C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid?

The InChIKey is MNHVIVWFCMBFCV-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13H,1-6,18H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t11-,12+,13-/m1/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid?

(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid has a molecular weight of 453.41 g/mol, XLogP of -2.47, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid is sourced from PubChem (CID 135474715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).