4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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

C109H114FN19O23 — CID 170539672

About 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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 170539672) has the molecular formula C109H114FN19O23 and a molecular weight of 2077.22 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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: 170539672
• Molecular Formula: C109H114FN19O23
• Molecular Weight: 2077.22 g/mol
• Exact Mass: 2075.83
• IUPAC Name: 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@H](CCN)C(=O)N[C@@H](CCc2ccc(O)cc2)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/C109H114FN19O23/c1-57(76-52-115-80-14-8-11-77(110)94(76)80)95-105(145)126-88(49-93(134)135)106(146)128(3)58(2)96(136)116-53-91(132)120-84(44-60-15-24-63(25-16-60)65-30-34-68(35-31-65)108(149)150)101(141)124-86(46-70-50-113-78-12-6-4-9-74(70)78)98(138)117-54-90(131)119-82(41-42-111)100(140)121-81(40-23-59-21-38-73(130)39-22-59)99(139)123-85(45-61-17-26-64(27-18-61)66-32-36-69(37-33-66)109(151)152)102(142)125-87(47-71-51-114-79-13-7-5-10-75(71)79)103(143)122-83(43-62-19-28-67(29-20-62)107(147)148)97(137)118-55-92(133)129-56-72(112)48-89(129)104(144)127-95/h4-22,24-39,50-52,57-58,72,81-89,95,113-115,130H,23,40-49,53-56,111-112H2,1-3H3,(H,116,136)(H,117,138)(H,118,137)(H,119,131)(H,120,132)(H,121,140)(H,122,143)(H,123,139)(H,124,141)(H,125,142)(H,126,145)(H,127,144)(H,134,135)(H,147,148)(H,149,150)(H,151,152)/t57-,58+,72+,81-,82+,83-,84-,85-,86-,87-,88-,89-,95-/m0/s1
• InChIKey: ABJGUVIWQPNOSF-GQJYBKOGSA-N
• XLogP: 3.68
• TPSA: 658.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.22
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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 170539672) is 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)N[C@H](CCN)C(=O)N[C@@H](CCc2ccc(O)cc2)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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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 ABJGUVIWQPNOSF-GQJYBKOGSA-N. The full InChI is InChI=1S/C109H114FN19O23/c1-57(76-52-115-80-14-8-11-77(110)94(76)80)95-105(145)126-88(49-93(134)135)106(146)128(3)58(2)96(136)116-53-91(132)120-84(44-60-15-24-63(25-16-60)65-30-34-68(35-31-65)108(149)150)101(141)124-86(46-70-50-113-78-12-6-4-9-74(70)78)98(138)117-54-90(131)119-82(41-42-111)100(140)121-81(40-23-59-21-38-73(130)39-22-59)99(139)123-85(45-61-17-26-64(27-18-61)66-32-36-69(37-33-66)109(151)152)102(142)125-87(47-71-51-114-79-13-7-5-10-75(71)79)103(143)122-83(43-62-19-28-67(29-20-62)107(147)148)97(137)118-55-92(133)129-56-72(112)48-89(129)104(144)127-95/h4-22,24-39,50-52,57-58,72,81-89,95,113-115,130H,23,40-49,53-56,111-112H2,1-3H3,(H,116,136)(H,117,138)(H,118,137)(H,119,131)(H,120,132)(H,121,140)(H,122,143)(H,123,139)(H,124,141)(H,125,142)(H,126,145)(H,127,144)(H,134,135)(H,147,148)(H,149,150)(H,151,152)/t57-,58+,72+,81-,82+,83-,84-,85-,86-,87-,88-,89-,95-/m0/s1.

What are the key properties of 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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 2077.22 g/mol, XLogP of 3.68, 24 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6S,9S,12S,15S,18R,24S,27S,33R,36S,39S,42S,44R)-44-amino-18-(2-aminoethyl)-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]-9,24-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-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 170539672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).