5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate

C103H117F2N15O26S — CID 169299332

About 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate

5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate (PubChem CID 169299332) has the molecular formula C103H117F2N15O26S and a molecular weight of 2051.21 g/mol. Its IUPAC name is 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate.

Molecular Properties

• Compound Name: 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate
• PubChem CID: 169299332
• Molecular Formula: C103H117F2N15O26S
• Molecular Weight: 2051.21 g/mol
• Exact Mass: 2049.80
• IUPAC Name: 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate
• 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](NC(=O)OCCN(CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N[C@H]4CCc5c(C)c(F)cc6nc7c(c4c56)Cn4c-7cc5c(c4=O)COC(=O)[C@]5(O)CC)cc2)C(C)C)S(=O)(=O)NC(=O)OCCCCCNC(=O)OCC2[C@H]4CCC#CCC[C@@H]24)C(C)C)cc1)CC3
• InChI: InChI=1S/C103H117F2N15O26S/c1-11-102(135)70-40-78-86-65(44-119(78)92(125)68(70)49-142-94(102)127)82-74(32-30-61-53(7)72(104)42-76(111-86)80(61)82)113-97(130)144-46-57-22-26-59(27-23-57)109-88(121)55(9)107-90(123)84(51(3)4)115-99(132)140-38-35-118(147(137,138)117-101(134)139-37-19-15-18-34-106-96(129)146-48-67-63-20-16-13-14-17-21-64(63)67)36-39-141-100(133)116-85(52(5)6)91(124)108-56(10)89(122)110-60-28-24-58(25-29-60)47-145-98(131)114-75-33-31-62-54(8)73(105)43-77-81(62)83(75)66-45-120-79(87(66)112-77)41-71-69(93(120)126)50-143-95(128)103(71,136)12-2/h22-29,40-43,51-52,55-56,63-64,67,74-75,84-85,135-136H,11-12,15-21,30-39,44-50H2,1-10H3,(H,106,129)(H,107,123)(H,108,124)(H,109,121)(H,110,122)(H,113,130)(H,114,131)(H,115,132)(H,116,133)(H,117,134)/t55-,56-,63-,64+,67?,74-,75-,84-,85-,102-,103-/m0/s1
• InChIKey: ZNEVTAVATRECHA-ZTXSUEEMSA-N
• XLogP: 9.89
• TPSA: 546.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.21
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate?

The IUPAC name of 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate (CID 169299332) is 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate.

What is the SMILES notation for 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate?

The canonical SMILES for 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate 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](NC(=O)OCCN(CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N[C@H]4CCc5c(C)c(F)cc6nc7c(c4c56)Cn4c-7cc5c(c4=O)COC(=O)[C@]5(O)CC)cc2)C(C)C)S(=O)(=O)NC(=O)OCCCCCNC(=O)OCC2[C@H]4CCC#CCC[C@@H]24)C(C)C)cc1)CC3.

What is the InChIKey of 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate?

The InChIKey is ZNEVTAVATRECHA-ZTXSUEEMSA-N. The full InChI is InChI=1S/C103H117F2N15O26S/c1-11-102(135)70-40-78-86-65(44-119(78)92(125)68(70)49-142-94(102)127)82-74(32-30-61-53(7)72(104)42-76(111-86)80(61)82)113-97(130)144-46-57-22-26-59(27-23-57)109-88(121)55(9)107-90(123)84(51(3)4)115-99(132)140-38-35-118(147(137,138)117-101(134)139-37-19-15-18-34-106-96(129)146-48-67-63-20-16-13-14-17-21-64(63)67)36-39-141-100(133)116-85(52(5)6)91(124)108-56(10)89(122)110-60-28-24-58(25-29-60)47-145-98(131)114-75-33-31-62-54(8)73(105)43-77-81(62)83(75)66-45-120-79(87(66)112-77)41-71-69(93(120)126)50-143-95(128)103(71,136)12-2/h22-29,40-43,51-52,55-56,63-64,67,74-75,84-85,135-136H,11-12,15-21,30-39,44-50H2,1-10H3,(H,106,129)(H,107,123)(H,108,124)(H,109,121)(H,110,122)(H,113,130)(H,114,131)(H,115,132)(H,116,133)(H,117,134)/t55-,56-,63-,64+,67?,74-,75-,84-,85-,102-,103-/m0/s1.

What are the key properties of 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate?

5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate has a molecular weight of 2051.21 g/mol, XLogP of 9.89, 36 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]pentyl N-[bis[2-[[(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]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl]sulfamoyl]carbamate is sourced from PubChem (CID 169299332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).