carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium

C127H188FN17O32 — CID 160736821

About carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium

carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 160736821) has the molecular formula C127H188FN17O32 and a molecular weight of 2483.99 g/mol. Its IUPAC name is carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium
• PubChem CID: 160736821
• Molecular Formula: C127H188FN17O32
• Molecular Weight: 2483.99 g/mol
• Exact Mass: 2482.36
• IUPAC Name: carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]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](C)C(=O)N[C@H](CCC(=O)CCOCCOCC[N+](C)(C)CCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC(CC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-]
• InChI: InChI=1S/C126H184FN17O32.CH3/c1-85-117(159)135-99(43-40-95(146)51-62-170-66-67-173-65-61-144(4,5)60-26-30-96(147)82-174-70-68-172-64-55-129-110(152)83-175-71-69-171-63-54-128-109(151)77-94(78-114(157)158)133-108(150)46-44-100(124(166)167)134-106(148)31-21-17-15-13-11-9-7-8-10-12-14-16-18-22-32-113(155)156)118(160)136-101-74-90-28-25-29-91(72-90)79-131-111(153)84-176-105-50-59-142-116(105)121(163)139-115(86(2)145)120(162)138-102(73-88-37-41-97(169-6)42-38-88)123(165)143-58-27-52-126(143,3)125(168)130-53-49-87-33-35-89(36-34-87)80-141(112(154)48-47-107(149)132-85)57-24-20-19-23-56-140-81-92(75-103(122(142)164)137-119(101)161)98-76-93(127)39-45-104(98)140;/h25,28-29,33-39,41-42,45,72,76,81,85-86,94,99-103,105,115-116,145H,7-24,26-27,30-32,40,43-44,46-71,73-75,77-80,82-84H2,1-6H3,(H14-,128,129,130,131,132,133,134,135,136,137,138,139,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,166,167,168);1H3/q;-1/p+1/t85-,86+,94?,99+,100-,101-,102-,103-,105-,115-,116-,126-;/m0./s1
• InChIKey: RVBGLKKCHTVSEM-YXRICQALSA-O
• XLogP: 6.15
• TPSA: 655.17 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 63
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2483.99
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

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;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium?

The IUPAC name of carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium (CID 160736821) is carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium.

What is the SMILES notation for carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium?

The canonical SMILES for carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]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](C)C(=O)N[C@H](CCC(=O)CCOCCOCC[N+](C)(C)CCCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC(CC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](Cc2cccc(c2)CNC(=O)CO4)C(=O)N3)cc1.[CH3-].

What is the InChIKey of carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium?

The InChIKey is RVBGLKKCHTVSEM-YXRICQALSA-O. The full InChI is InChI=1S/C126H184FN17O32.CH3/c1-85-117(159)135-99(43-40-95(146)51-62-170-66-67-173-65-61-144(4,5)60-26-30-96(147)82-174-70-68-172-64-55-129-110(152)83-175-71-69-171-63-54-128-109(151)77-94(78-114(157)158)133-108(150)46-44-100(124(166)167)134-106(148)31-21-17-15-13-11-9-7-8-10-12-14-16-18-22-32-113(155)156)118(160)136-101-74-90-28-25-29-91(72-90)79-131-111(153)84-176-105-50-59-142-116(105)121(163)139-115(86(2)145)120(162)138-102(73-88-37-41-97(169-6)42-38-88)123(165)143-58-27-52-126(143,3)125(168)130-53-49-87-33-35-89(36-34-87)80-141(112(154)48-47-107(149)132-85)57-24-20-19-23-56-140-81-92(75-103(122(142)164)137-119(101)161)98-76-93(127)39-45-104(98)140;/h25,28-29,33-39,41-42,45,72,76,81,85-86,94,99-103,105,115-116,145H,7-24,26-27,30-32,40,43-44,46-71,73-75,77-80,82-84H2,1-6H3,(H14-,128,129,130,131,132,133,134,135,136,137,138,139,148,149,150,151,152,153,155,156,157,158,159,160,161,162,163,166,167,168);1H3/q;-1/p+1/t85-,86+,94?,99+,100-,101-,102-,103-,105-,115-,116-,126-;/m0./s1.

What are the key properties of carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium?

carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 2483.99 g/mol, XLogP of 6.15, 63 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[5-[2-[2-[[2-[2-[2-[[4-carboxy-3-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentyl]-[2-[2-[5-[(11S,17S,20S,23S,27S,39S,42S,63S,66R)-47-fluoro-20-[(1R)-1-hydroxyethyl]-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-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-66-yl]-3-oxopentoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 160736821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).