4-[[(6S,9S,12S,15S,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]-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

C106H119FN18O23 — CID 170539655

IUPAC4-[[(6S,9S,12S,15S,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]-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
SMILESCC(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)CNC1=O
InChIInChI=1S/C106H119FN18O23/c1-56(2)43-80-94(133)113-53-87(127)115-79(41-24-59-22-39-72(126)40-23-59)97(136)120-83(46-61-18-27-64(28-19-61)66-33-37-69(38-34-66)106(147)148)99(138)121-84(47-70-50-110-76-13-7-6-11-73(70)76)100(139)119-81(44-62-20-29-67(30-21-62)104(143)144)95(134)114-54-89(129)125-55-71(109)48-86(125)101(140)123-92(57(3)74-51-111-77-15-10-12-75(107)91(74)77)102(141)122-85(49-90(130)131)103(142)124(5)58(4)93(132)112-52-88(128)116-82(98(137)117-78(96(135)118-80)14-8-9-42-108)45-60-16-25-63(26-17-60)65-31-35-68(36-32-65)105(145)146/h6-7,10-13,15-23,25-40,50-51,56-58,71,78-86,92,110-111,126H,8-9,14,24,41-49,52-55,108-109H2,1-5H3,(H,112,132)(H,113,133)(H,114,134)(H,115,127)(H,116,128)(H,117,137)(H,118,135)(H,119,139)(H,120,136)(H,121,138)(H,122,141)(H,123,140)(H,130,131)(H,143,144)(H,145,146)(H,147,148)/t57-,58+,71+,78-,79-,80-,81-,82-,83-,84-,85-,86-,92-/m0/s1
InChIKeyBTYHYLFVIGBOGO-YPYBRQTLSA-N
MW2032.22 g/mol
LogP3.78
Rot. Bonds26

About 4-[[(6S,9S,12S,15S,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]-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,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]-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 170539655) has the molecular formula C106H119FN18O23 and a molecular weight of 2032.22 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,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]-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 Name4-[[(6S,9S,12S,15S,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]-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 CID170539655
Molecular FormulaC106H119FN18O23
Molecular Weight2032.22 g/mol
Exact Mass2030.87
IUPAC Name4-[[(6S,9S,12S,15S,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]-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
SMILESCC(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)CNC1=O
InChIInChI=1S/C106H119FN18O23/c1-56(2)43-80-94(133)113-53-87(127)115-79(41-24-59-22-39-72(126)40-23-59)97(136)120-83(46-61-18-27-64(28-19-61)66-33-37-69(38-34-66)106(147)148)99(138)121-84(47-70-50-110-76-13-7-6-11-73(70)76)100(139)119-81(44-62-20-29-67(30-21-62)104(143)144)95(134)114-54-89(129)125-55-71(109)48-86(125)101(140)123-92(57(3)74-51-111-77-15-10-12-75(107)91(74)77)102(141)122-85(49-90(130)131)103(142)124(5)58(4)93(132)112-52-88(128)116-82(98(137)117-78(96(135)118-80)14-8-9-42-108)45-60-16-25-63(26-17-60)65-31-35-68(36-32-65)105(145)146/h6-7,10-13,15-23,25-40,50-51,56-58,71,78-86,92,110-111,126H,8-9,14,24,41-49,52-55,108-109H2,1-5H3,(H,112,132)(H,113,133)(H,114,134)(H,115,127)(H,116,128)(H,117,137)(H,118,135)(H,119,139)(H,120,136)(H,121,138)(H,122,141)(H,123,140)(H,130,131)(H,143,144)(H,145,146)(H,147,148)/t57-,58+,71+,78-,79-,80-,81-,82-,83-,84-,85-,86-,92-/m0/s1
InChIKeyBTYHYLFVIGBOGO-YPYBRQTLSA-N
XLogP3.78
TPSA642.87 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002032.22
LogP ≤ 53.78
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[[(6S,9S,12S,15S,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]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9S,12S,15S,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]-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,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]-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 170539655) is 4-[[(6S,9S,12S,15S,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]-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,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]-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,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]-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)CNC1=O.
What is the InChIKey of 4-[[(6S,9S,12S,15S,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]-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 BTYHYLFVIGBOGO-YPYBRQTLSA-N. The full InChI is InChI=1S/C106H119FN18O23/c1-56(2)43-80-94(133)113-53-87(127)115-79(41-24-59-22-39-72(126)40-23-59)97(136)120-83(46-61-18-27-64(28-19-61)66-33-37-69(38-34-66)106(147)148)99(138)121-84(47-70-50-110-76-13-7-6-11-73(70)76)100(139)119-81(44-62-20-29-67(30-21-62)104(143)144)95(134)114-54-89(129)125-55-71(109)48-86(125)101(140)123-92(57(3)74-51-111-77-15-10-12-75(107)91(74)77)102(141)122-85(49-90(130)131)103(142)124(5)58(4)93(132)112-52-88(128)116-82(98(137)117-78(96(135)118-80)14-8-9-42-108)45-60-16-25-63(26-17-60)65-31-35-68(36-32-65)105(145)146/h6-7,10-13,15-23,25-40,50-51,56-58,71,78-86,92,110-111,126H,8-9,14,24,41-49,52-55,108-109H2,1-5H3,(H,112,132)(H,113,133)(H,114,134)(H,115,127)(H,116,128)(H,117,137)(H,118,135)(H,119,139)(H,120,136)(H,121,138)(H,122,141)(H,123,140)(H,130,131)(H,143,144)(H,145,146)(H,147,148)/t57-,58+,71+,78-,79-,80-,81-,82-,83-,84-,85-,86-,92-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,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]-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,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]-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 2032.22 g/mol, XLogP of 3.78, 26 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S,9S,12S,15S,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]-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 170539655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).