5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

C42H40N8O11S2 — CID 155920606

About 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (PubChem CID 155920606) has the molecular formula C42H40N8O11S2 and a molecular weight of 896.96 g/mol. Its IUPAC name is 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
• PubChem CID: 155920606
• Molecular Formula: C42H40N8O11S2
• Molecular Weight: 896.96 g/mol
• Exact Mass: 896.23
• IUPAC Name: 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
• SMILES: CC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)NCCC(=O)Nc3ccc(CN=[N+]=[N-])nc3)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2
• InChI: InChI=1S/C42H40N8O11S2/c1-41(2)16-23(20-62(55,56)57)28-12-31-35(14-33(28)48-41)61-36-15-34-29(24(21-63(58,59)60)17-42(3,4)49-34)13-32(36)38(31)27-8-5-22(11-30(27)40(53)54)39(52)44-10-9-37(51)47-26-7-6-25(45-18-26)19-46-50-43/h5-8,11-18,48H,9-10,19-21H2,1-4H3,(H,44,52)(H,47,51)(H,53,54)(H,55,56,57)(H,58,59,60)
• InChIKey: SJUNISXYOOCDLA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 299.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.96
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The IUPAC name of 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (CID 155920606) is 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

What is the SMILES notation for 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The canonical SMILES for 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is CC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)NCCC(=O)Nc3ccc(CN=[N+]=[N-])nc3)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2.

What is the InChIKey of 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The InChIKey is SJUNISXYOOCDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O11S2/c1-41(2)16-23(20-62(55,56)57)28-12-31-35(14-33(28)48-41)61-36-15-34-29(24(21-63(58,59)60)17-42(3,4)49-34)13-32(36)38(31)27-8-5-22(11-30(27)40(53)54)39(52)44-10-9-37(51)47-26-7-6-25(45-18-26)19-46-50-43/h5-8,11-18,48H,9-10,19-21H2,1-4H3,(H,44,52)(H,47,51)(H,53,54)(H,55,56,57)(H,58,59,60).

What are the key properties of 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid has a molecular weight of 896.96 g/mol, XLogP of 4.86, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]carbamoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is sourced from PubChem (CID 155920606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).