2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

C85H104FN17O24 — CID 170937462

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (PubChem CID 170937462) has the molecular formula C85H104FN17O24 and a molecular weight of 1766.86 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
• PubChem CID: 170937462
• Molecular Formula: C85H104FN17O24
• Molecular Weight: 1766.86 g/mol
• Exact Mass: 1765.74
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCc2ccc(N4C(=O)C=CC4=O)cc2OCCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)O)cc1)CC3
• InChI: InChI=1S/C85H104FN17O24/c1-15-85(124)57-32-61-79-55(34-102(61)82(121)56(57)46-126-83(85)122)78-59(26-25-54-47(2)58(86)33-60(90-79)77(54)78)91-84(123)127-45-50-18-22-52(23-19-50)89-81(120)49(4)88-80(119)48(3)87-63(104)27-21-51-20-24-53(103-65(106)28-29-66(103)107)31-62(51)125-30-16-17-64(105)92(5)35-67(108)93(6)36-68(109)94(7)37-69(110)95(8)38-70(111)96(9)39-71(112)97(10)40-72(113)98(11)41-73(114)99(12)42-74(115)100(13)43-75(116)101(14)44-76(117)118/h18-20,22-24,28-29,31-33,48-49,59,124H,15-17,21,25-27,30,34-46H2,1-14H3,(H,87,104)(H,88,119)(H,89,120)(H,91,123)(H,117,118)/t48-,49-,59-,85-/m0/s1
• InChIKey: ZVMNJBBCOJYYRO-JAOKXZOHSA-N
• XLogP: -0.72
• TPSA: 494.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.86
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid (CID 170937462) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCc2ccc(N4C(=O)C=CC4=O)cc2OCCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)O)cc1)CC3.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

The InChIKey is ZVMNJBBCOJYYRO-JAOKXZOHSA-N. The full InChI is InChI=1S/C85H104FN17O24/c1-15-85(124)57-32-61-79-55(34-102(61)82(121)56(57)46-126-83(85)122)78-59(26-25-54-47(2)58(86)33-60(90-79)77(54)78)91-84(123)127-45-50-18-22-52(23-19-50)89-81(120)49(4)88-80(119)48(3)87-63(104)27-21-51-20-24-53(103-65(106)28-29-66(103)107)31-62(51)125-30-16-17-64(105)92(5)35-67(108)93(6)36-68(109)94(7)37-69(110)95(8)38-70(111)96(9)39-71(112)97(10)40-72(113)98(11)41-73(114)99(12)42-74(115)100(13)43-75(116)101(14)44-76(117)118/h18-20,22-24,28-29,31-33,48-49,59,124H,15-17,21,25-27,30,34-46H2,1-14H3,(H,87,104)(H,88,119)(H,89,120)(H,91,123)(H,117,118)/t48-,49-,59-,85-/m0/s1.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid has a molecular weight of 1766.86 g/mol, XLogP of -0.72, 38 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[5-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-1-[[(2S)-1-[4-[[(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]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 170937462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).