1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

C52H59N13O16 — CID 158721410

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 158721410) has the molecular formula C52H59N13O16 and a molecular weight of 1122.12 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 158721410
• Molecular Formula: C52H59N13O16
• Molecular Weight: 1122.12 g/mol
• Exact Mass: 1121.42
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OCCOCCCn3cc(COCCOCCCC(=O)[C@H](CCCCNc4c([N+](=O)[O-])cccc4[N+](=O)[O-])Nc4c([N+](=O)[O-])cccc4[N+](=O)[O-])nn3)c12
• InChI: InChI=1S/C52H59N13O16/c1-35-32-59(51(68)36-11-3-2-4-12-36)23-24-61(35)52(69)49(67)38-31-55-50-46(38)45(19-21-54-50)81-30-29-79-26-10-22-60-33-37(57-58-60)34-80-28-27-78-25-9-18-44(66)39(56-48-42(64(74)75)16-8-17-43(48)65(76)77)13-5-6-20-53-47-40(62(70)71)14-7-15-41(47)63(72)73/h2-4,7-8,11-12,14-17,19,21,31,33,35,39,53,56H,5-6,9-10,13,18,20,22-30,32,34H2,1H3,(H,54,55)/t35-,39+/m1/s1
• InChIKey: YYQHQZQEVNHAPA-RIEGYYRVSA-N
• XLogP: 6.47
• TPSA: 367.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.12
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (CID 158721410) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OCCOCCCn3cc(COCCOCCCC(=O)[C@H](CCCCNc4c([N+](=O)[O-])cccc4[N+](=O)[O-])Nc4c([N+](=O)[O-])cccc4[N+](=O)[O-])nn3)c12.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is YYQHQZQEVNHAPA-RIEGYYRVSA-N. The full InChI is InChI=1S/C52H59N13O16/c1-35-32-59(51(68)36-11-3-2-4-12-36)23-24-61(35)52(69)49(67)38-31-55-50-46(38)45(19-21-54-50)81-30-29-79-26-10-22-60-33-37(57-58-60)34-80-28-27-78-25-9-18-44(66)39(56-48-42(64(74)75)16-8-17-43(48)65(76)77)13-5-6-20-53-47-40(62(70)71)14-7-15-41(47)63(72)73/h2-4,7-8,11-12,14-17,19,21,31,33,35,39,53,56H,5-6,9-10,13,18,20,22-30,32,34H2,1H3,(H,54,55)/t35-,39+/m1/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 1122.12 g/mol, XLogP of 6.47, 33 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[2-[3-[4-[2-[(5S)-5,9-bis(2,6-dinitroanilino)-4-oxononoxy]ethoxymethyl]triazol-1-yl]propoxy]ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 158721410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).