carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium

C84H114FN13O17 — CID 161382047

About carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium

carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 161382047) has the molecular formula C84H114FN13O17 and a molecular weight of 1596.91 g/mol. Its IUPAC name is carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium
• PubChem CID: 161382047
• Molecular Formula: C84H114FN13O17
• Molecular Weight: 1596.91 g/mol
• Exact Mass: 1595.84
• IUPAC Name: carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCC[C@@H](NC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc5cccc(c5)CNC(=O)CO4)C(=O)N3)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.[CH3-]
• InChI: InChI=1S/C83H110FN13O17.CH3/c1-51-75(103)89-64(26-23-60(99)32-39-112-41-42-113-40-38-97(4,5)6)76(104)90-65-45-55-13-11-14-56(43-55)48-86-72(102)50-114-69-31-37-95-74(69)79(107)93-73(52(2)98)78(106)92-66(44-54-18-24-61(111-7)25-19-54)81(109)96-36-12-33-83(96,3)82(110)85-34-30-53-16-20-57(21-17-53)63(88-71(101)29-28-70(100)87-51)15-9-8-10-35-94-49-58(46-67(80(95)108)91-77(65)105)62-47-59(84)22-27-68(62)94;/h11,13-14,16-22,24-25,27,43,47,49,51-52,63-67,69,73-74,98H,8-10,12,15,23,26,28-42,44-46,48,50H2,1-7H3,(H8-,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,110);1H3/q;-1/p+1/t51-,52+,63+,64+,65-,66-,67-,69?,73-,74-,83-;/m0./s1
• InChIKey: VRVQPKMCRQEILT-NQLYMOJISA-O
• XLogP: 2.94
• TPSA: 381.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.91
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

The IUPAC name of carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium (CID 161382047) is carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium.

What is the SMILES notation for carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

The canonical SMILES for carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3C4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)CCCCC[C@@H](NC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@@H](Cc5cccc(c5)CNC(=O)CO4)C(=O)N3)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.[CH3-].

What is the InChIKey of carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

The InChIKey is VRVQPKMCRQEILT-NQLYMOJISA-O. The full InChI is InChI=1S/C83H110FN13O17.CH3/c1-51-75(103)89-64(26-23-60(99)32-39-112-41-42-113-40-38-97(4,5)6)76(104)90-65-45-55-13-11-14-56(43-55)48-86-72(102)50-114-69-31-37-95-74(69)79(107)93-73(52(2)98)78(106)92-66(44-54-18-24-61(111-7)25-19-54)81(109)96-36-12-33-83(96,3)82(110)85-34-30-53-16-20-57(21-17-53)63(88-71(101)29-28-70(100)87-51)15-9-8-10-35-94-49-58(46-67(80(95)108)91-77(65)105)62-47-59(84)22-27-68(62)94;/h11,13-14,16-22,24-25,27,43,47,49,51-52,63-67,69,73-74,98H,8-10,12,15,23,26,28-42,44-46,48,50H2,1-7H3,(H8-,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,110);1H3/q;-1/p+1/t51-,52+,63+,64+,65-,66-,67-,69?,73-,74-,83-;/m0./s1.

What are the key properties of carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium?

carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 1596.91 g/mol, XLogP of 2.94, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-[2-[5-[(1R,10S,16S,19S,22S,38S,41S,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47-decaen-65-yl]-3-oxopentoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 161382047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).