2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate

C54H82N4O17S2 — CID 169013413

About 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate

2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate (PubChem CID 169013413) has the molecular formula C54H82N4O17S2 and a molecular weight of 1123.39 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate
• PubChem CID: 169013413
• Molecular Formula: C54H82N4O17S2
• Molecular Weight: 1123.39 g/mol
• Exact Mass: 1122.51
• IUPAC Name: 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OCCCNC(=O)OCCSSCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C54H82N4O17S2/c1-5-42-43-36-41(8-9-47(43)57-50-44(42)38-58-48(50)37-46-45(51(58)60)39-75-52(61)54(46,63)6-2)73-14-7-12-56-53(62)74-33-35-77-76-34-13-55-49(59)11-16-65-18-20-67-22-24-69-26-28-71-30-32-72-31-29-70-27-25-68-23-21-66-19-17-64-15-10-40(3)4/h8-9,36-37,40,63H,5-7,10-35,38-39H2,1-4H3,(H,55,59)(H,56,62)/t54-/m0/s1
• InChIKey: XLZBEAKMEKVLDZ-XSMLMOGHSA-N
• XLogP: 5.22
• TPSA: 241.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.39
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

The IUPAC name of 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate (CID 169013413) is 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate.

What is the SMILES notation for 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

The canonical SMILES for 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate is CCc1c2c(nc3ccc(OCCCNC(=O)OCCSSCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

The InChIKey is XLZBEAKMEKVLDZ-XSMLMOGHSA-N. The full InChI is InChI=1S/C54H82N4O17S2/c1-5-42-43-36-41(8-9-47(43)57-50-44(42)38-58-48(50)37-46-45(51(58)60)39-75-52(61)54(46,63)6-2)73-14-7-12-56-53(62)74-33-35-77-76-34-13-55-49(59)11-16-65-18-20-67-22-24-69-26-28-71-30-32-72-31-29-70-27-25-68-23-21-66-19-17-64-15-10-40(3)4/h8-9,36-37,40,63H,5-7,10-35,38-39H2,1-4H3,(H,55,59)(H,56,62)/t54-/m0/s1.

What are the key properties of 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate?

2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate has a molecular weight of 1123.39 g/mol, XLogP of 5.22, 44 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyldisulfanyl]ethyl N-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propyl]carbamate is sourced from PubChem (CID 169013413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).