(2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid

C25H37N7O9 — CID 87830343

About (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid

(2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid (PubChem CID 87830343) has the molecular formula C25H37N7O9 and a molecular weight of 579.61 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
• PubChem CID: 87830343
• Molecular Formula: C25H37N7O9
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.27
• IUPAC Name: (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
• SMILES: CC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C25H37N7O9/c1-16(33)30(24(35)20-9-6-14-29(20)23(34)18(27)7-2-4-12-26)21(25(36)37)8-3-5-13-28-19-11-10-17(31(38)39)15-22(19)32(40)41/h10-11,15,18,20-21,28H,2-9,12-14,26-27H2,1H3,(H,36,37)/t18-,20-,21-/m0/s1
• InChIKey: BSQIBHKUWDXEQJ-JBACZVJFSA-N
• XLogP: 1.36
• TPSA: 245.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

The IUPAC name of (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid (CID 87830343) is (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid.

What is the SMILES notation for (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

The canonical SMILES for (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid is CC(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.

What is the InChIKey of (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

The InChIKey is BSQIBHKUWDXEQJ-JBACZVJFSA-N. The full InChI is InChI=1S/C25H37N7O9/c1-16(33)30(24(35)20-9-6-14-29(20)23(34)18(27)7-2-4-12-26)21(25(36)37)8-3-5-13-28-19-11-10-17(31(38)39)15-22(19)32(40)41/h10-11,15,18,20-21,28H,2-9,12-14,26-27H2,1H3,(H,36,37)/t18-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

(2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid has a molecular weight of 579.61 g/mol, XLogP of 1.36, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-6-(2,4-dinitroanilino)hexanoic acid is sourced from PubChem (CID 87830343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).