4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

C40H45Cl3N4O11S3 — CID 123635995

About 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (PubChem CID 123635995) has the molecular formula C40H45Cl3N4O11S3 and a molecular weight of 960.38 g/mol. Its IUPAC name is 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
• PubChem CID: 123635995
• Molecular Formula: C40H45Cl3N4O11S3
• Molecular Weight: 960.38 g/mol
• Exact Mass: 958.13
• IUPAC Name: 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
• SMILES: CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(N)=O)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3
• InChI: InChI=1S/C40H45Cl3N4O11S3/c1-17-14-39(3,4)46-31-19(17)12-21-25(26-27(38(50)51)28(41)30(43)35(29(26)42)59-16-24(49)45-11-9-7-8-10-23(44)48)22-13-20-18(2)15-40(5,6)47-32(20)37(61(55,56)57)34(22)58-33(21)36(31)60(52,53)54/h12-13,17-18,46H,7-11,14-16H2,1-6H3,(H2,44,48)(H,45,49)(H,50,51)(H,52,53,54)(H,55,56,57)
• InChIKey: OCXAJCLNZXGPGB-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 251.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.38
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?

The IUPAC name of 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (CID 123635995) is 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.

What is the SMILES notation for 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?

The canonical SMILES for 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(N)=O)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)N=3.

What is the InChIKey of 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?

The InChIKey is OCXAJCLNZXGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl3N4O11S3/c1-17-14-39(3,4)46-31-19(17)12-21-25(26-27(38(50)51)28(41)30(43)35(29(26)42)59-16-24(49)45-11-9-7-8-10-23(44)48)22-13-20-18(2)15-40(5,6)47-32(20)37(61(55,56)57)34(22)58-33(21)36(31)60(52,53)54/h12-13,17-18,46H,7-11,14-16H2,1-6H3,(H2,44,48)(H,45,49)(H,50,51)(H,52,53,54)(H,55,56,57).

What are the key properties of 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?

4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid has a molecular weight of 960.38 g/mol, XLogP of 7.05, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]sulfanyl-2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is sourced from PubChem (CID 123635995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).