6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid

C54H71N9O10S — CID 164765920

About 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid

6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 164765920) has the molecular formula C54H71N9O10S and a molecular weight of 1038.28 g/mol. Its IUPAC name is 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 164765920
• Molecular Formula: C54H71N9O10S
• Molecular Weight: 1038.28 g/mol
• Exact Mass: 1037.50
• IUPAC Name: 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(CCC(=O)N1Cc2ccccc2C2NNNC2c2ccccc21)NCCCCCSCC1CC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1
• InChI: InChI=1S/C54H71N9O10S/c64-49(18-19-50(65)63-34-39-10-2-3-13-42(39)51-52(59-60-58-51)43-14-4-5-17-46(43)63)55-20-6-1-7-31-74-37-38-32-47-48(33-38)73-28-24-62(36-41-12-9-16-45(57-41)54(68)69)22-26-71-30-29-70-25-21-61(23-27-72-47)35-40-11-8-15-44(56-40)53(66)67/h2-5,8-17,38,47-48,51-52,58-60H,1,6-7,18-37H2,(H,55,64)(H,66,67)(H,68,69)
• InChIKey: RYGJIFLDPNHRSZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 229.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1038.28
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid (CID 164765920) is 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid is O=C(CCC(=O)N1Cc2ccccc2C2NNNC2c2ccccc21)NCCCCCSCC1CC2OCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOC2C1.

What is the InChIKey of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is RYGJIFLDPNHRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H71N9O10S/c64-49(18-19-50(65)63-34-39-10-2-3-13-42(39)51-52(59-60-58-51)43-14-4-5-17-46(43)63)55-20-6-1-7-31-74-37-38-32-47-48(33-38)73-28-24-62(36-41-12-9-16-45(57-41)54(68)69)22-26-71-30-29-70-25-21-61(23-27-72-47)35-40-11-8-15-44(56-40)53(66)67/h2-5,8-17,38,47-48,51-52,58-60H,1,6-7,18-37H2,(H,55,64)(H,66,67)(H,68,69).

What are the key properties of 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid?

6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 1038.28 g/mol, XLogP of 5.15, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[14-[(6-carboxy-2-pyridinyl)methyl]-20-[5-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),7,9,11,15,17-hexaen-13-yl)butanoyl]amino]pentylsulfanylmethyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164765920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).