3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid

C94H122N16O27S3 — CID 163421645

About 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid

3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid (PubChem CID 163421645) has the molecular formula C94H122N16O27S3 and a molecular weight of 2004.30 g/mol. Its IUPAC name is 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid
• PubChem CID: 163421645
• Molecular Formula: C94H122N16O27S3
• Molecular Weight: 2004.30 g/mol
• Exact Mass: 2002.78
• IUPAC Name: 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid
• SMILES: C[C@H]1CSCCC(=O)N2CC34CN5CC3(CN(C4)C(=O)CCSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc3cccc4ccccc34)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)C[C@H](C(N)=O)CSCCC5=O)C2
• InChI: InChI=1S/C94H122N16O27S3/c1-50-41-138-30-27-72(115)108-44-93-46-109-47-94(93,45-108)49-110(48-93)74(117)29-32-140-43-68(106-83(129)52(3)98-84(130)57(35-56-17-12-16-55-15-10-11-18-60(55)56)36-69(112)61(23-25-75(118)119)99-88(134)65(38-71(95)114)101-82(128)51(2)97-81(50)127)91(137)100-62(24-26-76(120)121)85(131)104-66(39-77(122)123)89(135)103-63(33-53-13-8-7-9-14-53)86(132)102-64(34-54-19-21-59(111)22-20-54)87(133)105-67(40-78(124)125)90(136)107-79(92(4,5)6)70(113)37-58(80(96)126)42-139-31-28-73(109)116/h7-22,50-52,57-58,61-68,79,111H,23-49H2,1-6H3,(H2,95,114)(H2,96,126)(H,97,127)(H,98,130)(H,99,134)(H,100,137)(H,101,128)(H,102,132)(H,103,135)(H,104,131)(H,105,133)(H,106,129)(H,107,136)(H,118,119)(H,120,121)(H,122,123)(H,124,125)/t50-,51+,52+,57+,58-,61-,62-,63-,64-,65-,66-,67-,68-,79+,93?,94?/m0/s1
• InChIKey: OPWRRALGMYQREN-NKFHGJSQSA-N
• XLogP: -1.28
• TPSA: 670.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.30
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid?

The IUPAC name of 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid (CID 163421645) is 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid.

What is the SMILES notation for 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid?

The canonical SMILES for 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid is C[C@H]1CSCCC(=O)N2CC34CN5CC3(CN(C4)C(=O)CCSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc3cccc4ccccc34)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)C[C@H](C(N)=O)CSCCC5=O)C2.

What is the InChIKey of 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid?

The InChIKey is OPWRRALGMYQREN-NKFHGJSQSA-N. The full InChI is InChI=1S/C94H122N16O27S3/c1-50-41-138-30-27-72(115)108-44-93-46-109-47-94(93,45-108)49-110(48-93)74(117)29-32-140-43-68(106-83(129)52(3)98-84(130)57(35-56-17-12-16-55-15-10-11-18-60(55)56)36-69(112)61(23-25-75(118)119)99-88(134)65(38-71(95)114)101-82(128)51(2)97-81(50)127)91(137)100-62(24-26-76(120)121)85(131)104-66(39-77(122)123)89(135)103-63(33-53-13-8-7-9-14-53)86(132)102-64(34-54-19-21-59(111)22-20-54)87(133)105-67(40-78(124)125)90(136)107-79(92(4,5)6)70(113)37-58(80(96)126)42-139-31-28-73(109)116/h7-22,50-52,57-58,61-68,79,111H,23-49H2,1-6H3,(H2,95,114)(H2,96,126)(H,97,127)(H,98,130)(H,99,134)(H,100,137)(H,101,128)(H,102,132)(H,103,135)(H,104,131)(H,105,133)(H,106,129)(H,107,136)(H,118,119)(H,120,121)(H,122,123)(H,124,125)/t50-,51+,52+,57+,58-,61-,62-,63-,64-,65-,66-,67-,68-,79+,93?,94?/m0/s1.

What are the key properties of 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid?

3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid has a molecular weight of 2004.30 g/mol, XLogP of -1.28, 19 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11R,14S,17S,20S,23S,26S,29S,32R,35R,38R,41S,44S,47R,50R)-44-(2-amino-2-oxoethyl)-23-benzyl-14-tert-butyl-11-carbamoyl-29-(2-carboxyethyl)-17,26-bis(carboxymethyl)-20-[(4-hydroxyphenyl)methyl]-35,47,50-trimethyl-38-(naphthalen-1-ylmethyl)-6,13,16,19,22,25,28,31,34,37,40,43,46,49,55,60-hexadecaoxo-9,52,63-trithia-1,5,15,18,21,24,27,30,33,36,42,45,48,56-tetradecazapentacyclo[30.27.5.13,56.15,58.03,58]hexahexacontan-41-yl]propanoic acid is sourced from PubChem (CID 163421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).