4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid

C107H121FN18O24 — CID 170539651

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid

4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid (PubChem CID 170539651) has the molecular formula C107H121FN18O24 and a molecular weight of 2062.24 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
• PubChem CID: 170539651
• Molecular Formula: C107H121FN18O24
• Molecular Weight: 2062.24 g/mol
• Exact Mass: 2060.88
• IUPAC Name: 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O
• InChI: InChI=1S/C107H121FN18O24/c1-56(2)43-80-97(137)123-86(55-127)101(141)117-79(41-24-59-22-39-72(128)40-23-59)96(136)120-83(46-61-18-27-64(28-19-61)66-33-37-69(38-34-66)107(149)150)99(139)121-84(47-70-50-111-76-13-7-6-11-73(70)76)100(140)119-81(44-62-20-29-67(30-21-62)105(145)146)94(134)114-53-89(130)126-54-71(110)48-87(126)102(142)124-92(57(3)74-51-112-77-15-10-12-75(108)91(74)77)103(143)122-85(49-90(131)132)104(144)125(5)58(4)93(133)113-52-88(129)115-82(98(138)116-78(95(135)118-80)14-8-9-42-109)45-60-16-25-63(26-17-60)65-31-35-68(36-32-65)106(147)148/h6-7,10-13,15-23,25-40,50-51,56-58,71,78-87,92,111-112,127-128H,8-9,14,24,41-49,52-55,109-110H2,1-5H3,(H,113,133)(H,114,134)(H,115,129)(H,116,138)(H,117,141)(H,118,135)(H,119,140)(H,120,136)(H,121,139)(H,122,143)(H,123,137)(H,124,142)(H,131,132)(H,145,146)(H,147,148)(H,149,150)/t57-,58+,71+,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,92-/m0/s1
• InChIKey: DUJAYQDYOGUNBH-HBILTQEISA-N
• XLogP: 3.14
• TPSA: 663.10 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2062.24
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid (CID 170539651) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](CO)NC1=O.

What is the InChIKey of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?

The InChIKey is DUJAYQDYOGUNBH-HBILTQEISA-N. The full InChI is InChI=1S/C107H121FN18O24/c1-56(2)43-80-97(137)123-86(55-127)101(141)117-79(41-24-59-22-39-72(128)40-23-59)96(136)120-83(46-61-18-27-64(28-19-61)66-33-37-69(38-34-66)107(149)150)99(139)121-84(47-70-50-111-76-13-7-6-11-73(70)76)100(140)119-81(44-62-20-29-67(30-21-62)105(145)146)94(134)114-53-89(130)126-54-71(110)48-87(126)102(142)124-92(57(3)74-51-112-77-15-10-12-75(108)91(74)77)103(143)122-85(49-90(131)132)104(144)125(5)58(4)93(133)113-52-88(129)115-82(98(138)116-78(95(135)118-80)14-8-9-42-109)45-60-16-25-63(26-17-60)65-31-35-68(36-32-65)106(147)148/h6-7,10-13,15-23,25-40,50-51,56-58,71,78-87,92,111-112,127-128H,8-9,14,24,41-49,52-55,109-110H2,1-5H3,(H,113,133)(H,114,134)(H,115,129)(H,116,138)(H,117,141)(H,118,135)(H,119,140)(H,120,136)(H,121,139)(H,122,143)(H,123,137)(H,124,142)(H,131,132)(H,145,146)(H,147,148)(H,149,150)/t57-,58+,71+,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-,92-/m0/s1.

What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?

4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid has a molecular weight of 2062.24 g/mol, XLogP of 3.14, 27 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-18-(hydroxymethyl)-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-33,34-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 170539651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).