[(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate

C61H89F2N7O10 — CID 167673628

IUPAC[(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate
SMILESCCCCCCCCOC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(=O)OCCCCCCCC)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c3cc(F)ccc23)N(C(=O)[C@H](CC)CC(=O)[C@H](C)NC)C1
InChIInChI=1S/C61H89F2N7O10/c1-9-13-15-17-19-21-27-77-60(75)79-45-32-43(69(36-45)58(73)40(11-3)29-54(71)38(5)64-7)34-49-47-25-23-41(62)30-52(47)66-55(49)56-50(48-26-24-42(63)31-53(48)67-56)35-44-33-46(80-61(76)78-28-22-20-18-16-14-10-2)37-70(44)59(74)51(12-4)68-57(72)39(6)65-8/h23-26,30-31,38-40,43-46,51,64-67H,9-22,27-29,32-37H2,1-8H3,(H,68,72)/t38-,39-,40+,43-,44-,45-,46-,51-/m0/s1
InChIKeyGMWWKEGOOIFGFW-WPLBLFMCSA-N
MW1118.42 g/mol
LogP10.74
Rot. Bonds32

About [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate

[(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate (PubChem CID 167673628) has the molecular formula C61H89F2N7O10 and a molecular weight of 1118.42 g/mol. Its IUPAC name is [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate.

Molecular Properties

Compound Name[(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate
PubChem CID167673628
Molecular FormulaC61H89F2N7O10
Molecular Weight1118.42 g/mol
Exact Mass1117.66
IUPAC Name[(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate
SMILESCCCCCCCCOC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(=O)OCCCCCCCC)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c3cc(F)ccc23)N(C(=O)[C@H](CC)CC(=O)[C@H](C)NC)C1
InChIInChI=1S/C61H89F2N7O10/c1-9-13-15-17-19-21-27-77-60(75)79-45-32-43(69(36-45)58(73)40(11-3)29-54(71)38(5)64-7)34-49-47-25-23-41(62)30-52(47)66-55(49)56-50(48-26-24-42(63)31-53(48)67-56)35-44-33-46(80-61(76)78-28-22-20-18-16-14-10-2)37-70(44)59(74)51(12-4)68-57(72)39(6)65-8/h23-26,30-31,38-40,43-46,51,64-67H,9-22,27-29,32-37H2,1-8H3,(H,68,72)/t38-,39-,40+,43-,44-,45-,46-,51-/m0/s1
InChIKeyGMWWKEGOOIFGFW-WPLBLFMCSA-N
XLogP10.74
TPSA213.49 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.42
LogP ≤ 510.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate?
The IUPAC name of [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate (CID 167673628) is [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate.
What is the SMILES notation for [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate?
The canonical SMILES for [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate is CCCCCCCCOC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(=O)OCCCCCCCC)CN3C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c3cc(F)ccc23)N(C(=O)[C@H](CC)CC(=O)[C@H](C)NC)C1.
What is the InChIKey of [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate?
The InChIKey is GMWWKEGOOIFGFW-WPLBLFMCSA-N. The full InChI is InChI=1S/C61H89F2N7O10/c1-9-13-15-17-19-21-27-77-60(75)79-45-32-43(69(36-45)58(73)40(11-3)29-54(71)38(5)64-7)34-49-47-25-23-41(62)30-52(47)66-55(49)56-50(48-26-24-42(63)31-53(48)67-56)35-44-33-46(80-61(76)78-28-22-20-18-16-14-10-2)37-70(44)59(74)51(12-4)68-57(72)39(6)65-8/h23-26,30-31,38-40,43-46,51,64-67H,9-22,27-29,32-37H2,1-8H3,(H,68,72)/t38-,39-,40+,43-,44-,45-,46-,51-/m0/s1.
What are the key properties of [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate?
[(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate has a molecular weight of 1118.42 g/mol, XLogP of 10.74, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-5-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-octoxycarbonyloxypyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl] octyl carbonate is sourced from PubChem (CID 167673628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).