2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid

C27H39N9O9 — CID 122601537

About 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid (PubChem CID 122601537) has the molecular formula C27H39N9O9 and a molecular weight of 633.66 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
• PubChem CID: 122601537
• Molecular Formula: C27H39N9O9
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.29
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)N)C(=O)NC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C27H39N9O9/c1-15(2)10-21(34-26(39)22(33-24(37)16(3)28)11-17-13-29-14-31-17)25(38)32-20(27(40)41)6-4-5-9-30-19-8-7-18(35(42)43)12-23(19)36(44)45/h7-8,12-16,20-22,30H,4-6,9-11,28H2,1-3H3,(H,29,31)(H,32,38)(H,33,37)(H,34,39)(H,40,41)
• InChIKey: PRTWPXNZZRXQNU-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 277.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	7
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 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid (CID 122601537) is 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)N)C(=O)NC(CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

The InChIKey is PRTWPXNZZRXQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N9O9/c1-15(2)10-21(34-26(39)22(33-24(37)16(3)28)11-17-13-29-14-31-17)25(38)32-20(27(40)41)6-4-5-9-30-19-8-7-18(35(42)43)12-23(19)36(44)45/h7-8,12-16,20-22,30H,4-6,9-11,28H2,1-3H3,(H,29,31)(H,32,38)(H,33,37)(H,34,39)(H,40,41).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid has a molecular weight of 633.66 g/mol, XLogP of 0.98, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(2,4-dinitroanilino)hexanoic acid is sourced from PubChem (CID 122601537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).