4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid

C109H117ClFN19O22 — CID 176751797

About 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid

4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid (PubChem CID 176751797) has the molecular formula C109H117ClFN19O22 and a molecular weight of 2099.70 g/mol. Its IUPAC name is 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid
• PubChem CID: 176751797
• Molecular Formula: C109H117ClFN19O22
• Molecular Weight: 2099.70 g/mol
• Exact Mass: 2097.83
• IUPAC Name: 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid
• SMILES: CC(=O)NCCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@@H](Cc4ccc(F)cc4)CN3C(=O)[C@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c3c[nH]c4cccc(Cl)c34)NC(=O)[C@@H]3C[C@@H](N)CN3C(=O)CNC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
• InChI: InChI=1S/C109H117ClFN19O22/c1-58(77-52-116-81-16-9-13-78(110)95(77)81)96-105(145)125-87(49-94(135)136)106(146)127(4)59(2)97(137)117-53-91(132)120-83(43-62-18-26-66(27-19-62)67-30-32-69(33-31-67)109(150)151)100(140)122-85(46-70-50-114-79-14-7-5-11-75(70)79)99(139)118-54-92(133)128-39-10-17-88(128)107(147)130-56-65(41-61-22-34-72(111)35-23-61)45-89(130)103(143)124-84(44-64-24-36-74(37-25-64)152-40-38-113-60(3)131)101(141)123-86(47-71-51-115-80-15-8-6-12-76(71)80)102(142)121-82(42-63-20-28-68(29-21-63)108(148)149)98(138)119-55-93(134)129-57-73(112)48-90(129)104(144)126-96/h5-9,11-16,18-37,50-52,58-59,65,73,82-90,96,114-116H,10,17,38-49,53-57,112H2,1-4H3,(H,113,131)(H,117,137)(H,118,139)(H,119,138)(H,120,132)(H,121,142)(H,122,140)(H,123,141)(H,124,143)(H,125,145)(H,126,144)(H,135,136)(H,148,149)(H,150,151)/t58-,59+,65+,73+,82-,83-,84-,85-,86-,87-,88+,89-,90-,96-/m0/s1
• InChIKey: AXMIKLUHVJDDMZ-GCDWZRLXSA-N
• XLogP: 4.27
• TPSA: 595.86 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid (CID 176751797) is 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid is CC(=O)NCCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@@H](Cc4ccc(F)cc4)CN3C(=O)[C@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(-c4ccc(C(=O)O)cc4)cc3)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c3c[nH]c4cccc(Cl)c34)NC(=O)[C@@H]3C[C@@H](N)CN3C(=O)CNC(=O)[C@H](Cc3ccc(C(=O)O)cc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1.

What is the InChIKey of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

The InChIKey is AXMIKLUHVJDDMZ-GCDWZRLXSA-N. The full InChI is InChI=1S/C109H117ClFN19O22/c1-58(77-52-116-81-16-9-13-78(110)95(77)81)96-105(145)125-87(49-94(135)136)106(146)127(4)59(2)97(137)117-53-91(132)120-83(43-62-18-26-66(27-19-62)67-30-32-69(33-31-67)109(150)151)100(140)122-85(46-70-50-114-79-14-7-5-11-75(70)79)99(139)118-54-92(133)128-39-10-17-88(128)107(147)130-56-65(41-61-22-34-72(111)35-23-61)45-89(130)103(143)124-84(44-64-24-36-74(37-25-64)152-40-38-113-60(3)131)101(141)123-86(47-71-51-115-80-15-8-6-12-76(71)80)102(142)121-82(42-63-20-28-68(29-21-63)108(148)149)98(138)119-55-93(134)129-57-73(112)48-90(129)104(144)126-96/h5-9,11-16,18-37,50-52,58-59,65,73,82-90,96,114-116H,10,17,38-49,53-57,112H2,1-4H3,(H,113,131)(H,117,137)(H,118,139)(H,119,138)(H,120,132)(H,121,142)(H,122,140)(H,123,141)(H,124,143)(H,125,145)(H,126,144)(H,135,136)(H,148,149)(H,150,151)/t58-,59+,65+,73+,82-,83-,84-,85-,86-,87-,88+,89-,90-,96-/m0/s1.

What are the key properties of 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid?

4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid has a molecular weight of 2099.70 g/mol, XLogP of 4.27, 23 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,5R,7S,10S,13S,16S,23R,25S,28S,31S,34R,40S,43S)-10-[[4-(2-acetamidoethoxy)phenyl]methyl]-23-amino-31-(carboxymethyl)-40-[[4-(4-carboxyphenyl)phenyl]methyl]-28-[(1S)-1-(4-chloro-1H-indol-3-yl)ethyl]-5-[(4-fluorophenyl)methyl]-13,43-bis(1H-indol-3-ylmethyl)-33,34-dimethyl-2,8,11,14,17,20,26,29,32,35,38,41,44,47-tetradecaoxo-3,9,12,15,18,21,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.021,25]henpentacontan-16-yl]methyl]benzoic acid is sourced from PubChem (CID 176751797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).