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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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

C109H121FN20O23 — CID 170539677

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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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 170539677) has the molecular formula C109H121FN20O23 and a molecular weight of 2098.28 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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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: 170539677
• Molecular Formula: C109H121FN20O23
• Molecular Weight: 2098.28 g/mol
• Exact Mass: 2096.89
• 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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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: C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCOCC2)C(=O)N[C@H](C)C(=O)N[C@@H](CCc2cncc(C#N)c2)C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(F)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C
• InChI: InChI=1S/C109H121FN20O23/c1-58(77-54-116-80-14-9-11-78(110)93(77)80)94-105(145)127-88(49-92(133)134)106(146)129(4)60(3)96(136)117-55-90(131)120-84(44-61-15-22-67(23-16-61)69-28-32-72(33-29-69)108(149)150)101(141)122-81(13-7-8-39-111)98(138)124-85(46-64-37-40-153-41-38-64)100(140)119-59(2)95(135)121-82(36-21-65-42-66(50-112)52-114-51-65)99(139)125-86(45-62-17-24-68(25-18-62)70-30-34-73(35-31-70)109(151)152)102(142)126-87(47-74-53-115-79-12-6-5-10-76(74)79)103(143)123-83(43-63-19-26-71(27-20-63)107(147)148)97(137)118-56-91(132)130-57-75(113)48-89(130)104(144)128-94/h5-6,9-12,14-20,22-35,42,51-54,58-60,64,75,81-89,94,115-116H,7-8,13,21,36-41,43-49,55-57,111,113H2,1-4H3,(H,117,136)(H,118,137)(H,119,140)(H,120,131)(H,121,135)(H,122,141)(H,123,143)(H,124,138)(H,125,139)(H,126,142)(H,127,145)(H,128,144)(H,133,134)(H,147,148)(H,149,150)(H,151,152)/t58-,59+,60+,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1
• InChIKey: XFCDGCLXTLLEHE-UCQGZWLYSA-N
• XLogP: 3.50
• TPSA: 668.55 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.28
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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 170539677) 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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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 C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCOCC2)C(=O)N[C@H](C)C(=O)N[C@@H](CCc2cncc(C#N)c2)C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(F)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C.

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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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 XFCDGCLXTLLEHE-UCQGZWLYSA-N. The full InChI is InChI=1S/C109H121FN20O23/c1-58(77-54-116-80-14-9-11-78(110)93(77)80)94-105(145)127-88(49-92(133)134)106(146)129(4)60(3)96(136)117-55-90(131)120-84(44-61-15-22-67(23-16-61)69-28-32-72(33-29-69)108(149)150)101(141)122-81(13-7-8-39-111)98(138)124-85(46-64-37-40-153-41-38-64)100(140)119-59(2)95(135)121-82(36-21-65-42-66(50-112)52-114-51-65)99(139)125-86(45-62-17-24-68(25-18-62)70-30-34-73(35-31-70)109(151)152)102(142)126-87(47-74-53-115-79-12-6-5-10-76(74)79)103(143)123-83(43-63-19-26-71(27-20-63)107(147)148)97(137)118-56-91(132)130-57-75(113)48-89(130)104(144)128-94/h5-6,9-12,14-20,22-35,42,51-54,58-60,64,75,81-89,94,115-116H,7-8,13,21,36-41,43-49,55-57,111,113H2,1-4H3,(H,117,136)(H,118,137)(H,119,140)(H,120,131)(H,121,135)(H,122,141)(H,123,143)(H,124,138)(H,125,139)(H,126,142)(H,127,145)(H,128,144)(H,133,134)(H,147,148)(H,149,150)(H,151,152)/t58-,59+,60+,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-/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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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 2098.28 g/mol, XLogP of 3.50, 26 rotatable bonds, 20 hydrogen bond donors, and 23 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]-15-[2-(5-cyano-3-pyridinyl)ethyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-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 170539677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).