2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid

C45H48N8O13 — CID 126565597

About 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid

2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid (PubChem CID 126565597) has the molecular formula C45H48N8O13 and a molecular weight of 908.92 g/mol. Its IUPAC name is 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
• PubChem CID: 126565597
• Molecular Formula: C45H48N8O13
• Molecular Weight: 908.92 g/mol
• Exact Mass: 908.33
• IUPAC Name: 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)NCCCOCCOCCOCCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1
• InChI: InChI=1S/C45H48N8O13/c54-38(55)26-48-44(57)28-7-3-9-30(23-28)49-35-25-37(41-40-39(35)42(56)32-10-1-2-11-33(32)43(40)66-50-41)51-16-4-8-29(27-51)45(58)47-15-6-18-64-20-22-65-21-19-63-17-5-14-46-34-13-12-31(52(59)60)24-36(34)53(61)62/h1-3,7,9-13,23-25,29,46,49H,4-6,8,14-22,26-27H2,(H,47,58)(H,48,57)(H,54,55)/t29-/m0/s1
• InChIKey: RMSWPFKXYKIJGK-LJAQVGFWSA-N
• XLogP: 5.69
• TPSA: 279.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.92
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'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-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid (CID 126565597) is 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(Nc2cc(N3CCC[C@H](C(=O)NCCCOCCOCCOCCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3)c3noc4c3c2C(=O)c2ccccc2-4)c1.

What is the InChIKey of 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?

The InChIKey is RMSWPFKXYKIJGK-LJAQVGFWSA-N. The full InChI is InChI=1S/C45H48N8O13/c54-38(55)26-48-44(57)28-7-3-9-30(23-28)49-35-25-37(41-40-39(35)42(56)32-10-1-2-11-33(32)43(40)66-50-41)51-16-4-8-29(27-51)45(58)47-15-6-18-64-20-22-65-21-19-63-17-5-14-46-34-13-12-31(52(59)60)24-36(34)53(61)62/h1-3,7,9-13,23-25,29,46,49H,4-6,8,14-22,26-27H2,(H,47,58)(H,48,57)(H,54,55)/t29-/m0/s1.

What are the key properties of 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid?

2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid has a molecular weight of 908.92 g/mol, XLogP of 5.69, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[12-[(3S)-3-[3-[2-[2-[3-(2,4-dinitroanilino)propoxy]ethoxy]ethoxy]propylcarbamoyl]piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 126565597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).