4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid

C₂₈H₃₅N₇O₁₀ — CID 131986627

About 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid

4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid (PubChem CID 131986627) has the molecular formula C₂₈H₃₅N₇O₁₀ and a molecular weight of 629.63 g/mol. Its IUPAC name is 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
• PubChem CID: 131986627
• Molecular Formula: C₂₈H₃₅N₇O₁₀
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.24
• IUPAC Name: 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
• SMILES: COc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1c(OCCCC2CCN(C(=O)O)CC2)cc(C(N)=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H35N7O10/c1-44-22-15-18(26(29)36)13-20(34(40)41)24(22)31-8-2-3-9-32-25-21(35(42)43)14-19(27(30)37)16-23(25)45-12-4-5-17-6-10-33(11-7-17)28(38)39/h2-3,13-17,31-32H,4-12H2,1H3,(H2,29,36)(H2,30,37)(H,38,39)/b3-2+
• InChIKey: GGSDJFOXHUSMNH-NSCUHMNNSA-N
• XLogP: 3.34
• TPSA: 255.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid (CID 131986627) is 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid is COc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNc1c(OCCCC2CCN(C(=O)O)CC2)cc(C(N)=O)cc1[N+](=O)[O-].

What is the InChIKey of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?

The InChIKey is GGSDJFOXHUSMNH-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H35N7O10/c1-44-22-15-18(26(29)36)13-20(34(40)41)24(22)31-8-2-3-9-32-25-21(35(42)43)14-19(27(30)37)16-23(25)45-12-4-5-17-6-10-33(11-7-17)28(38)39/h2-3,13-17,31-32H,4-12H2,1H3,(H2,29,36)(H2,30,37)(H,38,39)/b3-2+.

What are the key properties of 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid?

4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid has a molecular weight of 629.63 g/mol, XLogP of 3.34, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 131986627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131986627 — identifiers, structure, computed properties (public domain)

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