bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate

C66H76N4O20S2 — CID 46192086

About bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate

bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate (PubChem CID 46192086) has the molecular formula C66H76N4O20S2 and a molecular weight of 1309.48 g/mol. Its IUPAC name is bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate.

Molecular Properties

• Compound Name: bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate
• PubChem CID: 46192086
• Molecular Formula: C66H76N4O20S2
• Molecular Weight: 1309.48 g/mol
• Exact Mass: 1308.45
• IUPAC Name: bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate
• SMILES: CC[C@@]1(OC(=O)CC(SCCSCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C66H76N4O20S2/c1-4-65(49-36-53-58-45(34-43-10-6-8-12-51(43)67-58)39-69(53)60(73)47(49)41-87-63(65)76)89-57(72)38-55(62(75)90-66(5-2)50-37-54-59-46(35-44-11-7-9-13-52(44)68-59)40-70(54)61(74)48(50)42-88-64(66)77)92-33-32-91-31-14-56(71)86-30-29-85-28-27-84-26-25-83-24-23-82-22-21-81-20-19-80-18-17-79-16-15-78-3/h6-13,34-37,55H,4-5,14-33,38-42H2,1-3H3/t55?,65-,66-/m0/s1
• InChIKey: BJCYCANOMHSHBT-XCLHGFCCSA-N
• XLogP: 6.20
• TPSA: 275.12 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.48
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate?

The IUPAC name of bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate (CID 46192086) is bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate.

What is the SMILES notation for bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate?

The canonical SMILES for bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate is CC[C@@]1(OC(=O)CC(SCCSCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate?

The InChIKey is BJCYCANOMHSHBT-XCLHGFCCSA-N. The full InChI is InChI=1S/C66H76N4O20S2/c1-4-65(49-36-53-58-45(34-43-10-6-8-12-51(43)67-58)39-69(53)60(73)47(49)41-87-63(65)76)89-57(72)38-55(62(75)90-66(5-2)50-37-54-59-46(35-44-11-7-9-13-52(44)68-59)40-70(54)61(74)48(50)42-88-64(66)77)92-33-32-91-31-14-56(71)86-30-29-85-28-27-84-26-25-83-24-23-82-22-21-81-20-19-80-18-17-79-16-15-78-3/h6-13,34-37,55H,4-5,14-33,38-42H2,1-3H3/t55?,65-,66-/m0/s1.

What are the key properties of bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate?

bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate has a molecular weight of 1309.48 g/mol, XLogP of 6.20, 38 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]sulfanylethylsulfanyl]butanedioate is sourced from PubChem (CID 46192086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).