N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C61H93FN4O17S2 — CID 170113793

About N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 170113793) has the molecular formula C61H93FN4O17S2 and a molecular weight of 1237.56 g/mol. Its IUPAC name is N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 170113793
• Molecular Formula: C61H93FN4O17S2
• Molecular Weight: 1237.56 g/mol
• Exact Mass: 1236.60
• IUPAC Name: N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CSSC(C)(C)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC(C)C)CC3
• InChI: InChI=1S/C61H93FN4O17S2/c1-7-61(71)48-37-52-57-46(39-66(52)58(69)47(48)40-83-59(61)70)56-50(13-12-45-44(4)49(62)38-51(65-57)55(45)56)64-54(68)41-84-85-60(5,6)42-63-53(67)14-16-73-18-20-75-22-24-77-26-28-79-30-32-81-34-36-82-35-33-80-31-29-78-27-25-76-23-21-74-19-17-72-15-10-8-9-11-43(2)3/h37-38,43,50,71H,7-36,39-42H2,1-6H3,(H,63,67)(H,64,68)/t50-,61-/m0/s1
• InChIKey: YOOPJFSAHNMGQQ-ULBJJHMTSA-N
• XLogP: 6.70
• TPSA: 241.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.56
LogP ≤ 5	6.70
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 N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 170113793) is N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CSSC(C)(C)CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC(C)C)CC3.

What is the InChIKey of N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is YOOPJFSAHNMGQQ-ULBJJHMTSA-N. The full InChI is InChI=1S/C61H93FN4O17S2/c1-7-61(71)48-37-52-57-46(39-66(52)58(69)47(48)40-83-59(61)70)56-50(13-12-45-44(4)49(62)38-51(65-57)55(45)56)64-54(68)41-84-85-60(5,6)42-63-53(67)14-16-73-18-20-75-22-24-77-26-28-79-30-32-81-34-36-82-35-33-80-31-29-78-27-25-76-23-21-74-19-17-72-15-10-8-9-11-43(2)3/h37-38,43,50,71H,7-36,39-42H2,1-6H3,(H,63,67)(H,64,68)/t50-,61-/m0/s1.

What are the key properties of N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 1237.56 g/mol, XLogP of 6.70, 47 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]disulfanyl]-2-methylpropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-methylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 170113793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).