carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium

C131H201FN18O32 — CID 159101274

About carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium

carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 159101274) has the molecular formula C131H201FN18O32 and a molecular weight of 2559.14 g/mol. Its IUPAC name is carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 159101274
• Molecular Formula: C131H201FN18O32
• Molecular Weight: 2559.14 g/mol
• Exact Mass: 2557.46
• IUPAC Name: carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](CCC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-].[CH3-]
• InChI: InChI=1S/C129H193FN18O32.2CH3/c1-90(149)118-123(164)141-105(79-92-37-42-100(171-8)43-38-92)126(167)146-59-27-53-129(146,2)128(170)133-54-49-91-33-35-93(36-34-91)85-144-58-24-20-19-23-57-143-86-96(101-82-97(130)39-46-108(101)143)81-106-125(166)145-60-50-109(119(145)124(165)142-118)180-89-115(157)134-83-95-29-25-28-94(78-95)80-104(121(162)140-106)139-120(161)102(44-40-99(151)51-65-173-70-72-176-68-62-147(3,4)5)138-122(163)107(137-112(154)47-48-116(144)158)84-135-110(152)52-66-174-71-73-177-69-63-148(6,7)61-55-131-113(155)87-179-77-75-175-67-56-132-114(156)88-178-76-74-172-64-26-30-98(150)41-45-103(127(168)169)136-111(153)31-21-17-15-13-11-9-10-12-14-16-18-22-32-117(159)160;;/h25,28-29,33-39,42-43,46,78,82,86,90,102-107,109,118-119,149H,9-24,26-27,30-32,40-41,44-45,47-77,79-81,83-85,87-89H2,1-8H3,(H12-2,131,132,133,134,135,136,137,138,139,140,141,142,152,153,154,155,156,157,159,160,161,162,163,164,165,168,169,170);2*1H3/q;2*-1/p+2/t90-,102-,103+,104+,105+,106+,107+,109+,118+,119+,129+;;/m1../s1
• InChIKey: KDHUQMJKNNTSKQ-MZAMQCLTSA-P
• XLogP: 5.70
• TPSA: 636.33 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 67
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2559.14
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium (CID 159101274) is carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCCCN(Cc5ccc(cc5)CCNC(=O)[C@]5(C)CCCN5C2=O)C(=O)CCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@H](CCC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-].[CH3-].

What is the InChIKey of carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is KDHUQMJKNNTSKQ-MZAMQCLTSA-P. The full InChI is InChI=1S/C129H193FN18O32.2CH3/c1-90(149)118-123(164)141-105(79-92-37-42-100(171-8)43-38-92)126(167)146-59-27-53-129(146,2)128(170)133-54-49-91-33-35-93(36-34-91)85-144-58-24-20-19-23-57-143-86-96(101-82-97(130)39-46-108(101)143)81-106-125(166)145-60-50-109(119(145)124(165)142-118)180-89-115(157)134-83-95-29-25-28-94(78-95)80-104(121(162)140-106)139-120(161)102(44-40-99(151)51-65-173-70-72-176-68-62-147(3,4)5)138-122(163)107(137-112(154)47-48-116(144)158)84-135-110(152)52-66-174-71-73-177-69-63-148(6,7)61-55-131-113(155)87-179-77-75-175-67-56-132-114(156)88-178-76-74-172-64-26-30-98(150)41-45-103(127(168)169)136-111(153)31-21-17-15-13-11-9-10-12-14-16-18-22-32-117(159)160;;/h25,28-29,33-39,42-43,46,78,82,86,90,102-107,109,118-119,149H,9-24,26-27,30-32,40-41,44-45,47-77,79-81,83-85,87-89H2,1-8H3,(H12-2,131,132,133,134,135,136,137,138,139,140,141,142,152,153,154,155,156,157,159,160,161,162,163,164,165,168,169,170);2*1H3/q;2*-1/p+2/t90-,102-,103+,104+,105+,106+,107+,109+,118+,119+,129+;;/m1../s1.

What are the key properties of carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium?

carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 2559.14 g/mol, XLogP of 5.70, 67 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(15-carboxypentadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-[3-[[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11-methyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-66-[3-oxo-5-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]pentyl]-28-oxa-1,9,15,18,21,24,31,41,51,62,65,68-dodecazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-63-yl]methylamino]-3-oxopropoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 159101274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).