2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid

C93H117ClN16O19S — CID 134213571

About 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid

2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid (PubChem CID 134213571) has the molecular formula C93H117ClN16O19S and a molecular weight of 1830.57 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid
• PubChem CID: 134213571
• Molecular Formula: C93H117ClN16O19S
• Molecular Weight: 1830.57 g/mol
• Exact Mass: 1828.81
• IUPAC Name: 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid
• SMILES: CCCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H117ClN16O19S/c1-10-11-14-27-75-92(128)108(7)51-79(115)99-71(47-81(117)118)88(124)106-82(55(4)5)89(125)103-69(41-58-28-34-62(94)35-29-58)86(122)104-72(44-60-32-38-64(112)39-33-60)90(126)107(6)50-78(114)98-70(46-61-48-96-66-26-20-19-25-65(61)66)87(123)102-68(42-59-30-36-63(111)37-31-59)85(121)101-67(40-54(2)3)84(120)105-74(83(119)97-49-77(95)113)52-130-53-80(116)100-73(43-56-21-15-12-16-22-56)91(127)110(9)76(93(129)109(75)8)45-57-23-17-13-18-24-57/h12-13,15-26,28-39,48,54-55,67-76,82,96,111-112H,10-11,14,27,40-47,49-53H2,1-9H3,(H2,95,113)(H,97,119)(H,98,114)(H,99,115)(H,100,116)(H,101,121)(H,102,123)(H,103,125)(H,104,122)(H,105,120)(H,106,124)(H,117,118)/t67-,68?,69-,70-,71-,72-,73-,74-,75-,76-,82-/m0/s1
• InChIKey: GLBBQHHQZXWBAQ-QSAVHPAISA-N
• XLogP: 3.03
• TPSA: 508.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid (CID 134213571) is 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid is CCCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid?

The InChIKey is GLBBQHHQZXWBAQ-QSAVHPAISA-N. The full InChI is InChI=1S/C93H117ClN16O19S/c1-10-11-14-27-75-92(128)108(7)51-79(115)99-71(47-81(117)118)88(124)106-82(55(4)5)89(125)103-69(41-58-28-34-62(94)35-29-58)86(122)104-72(44-60-32-38-64(112)39-33-60)90(126)107(6)50-78(114)98-70(46-61-48-96-66-26-20-19-25-65(61)66)87(123)102-68(42-59-30-36-63(111)37-31-59)85(121)101-67(40-54(2)3)84(120)105-74(83(119)97-49-77(95)113)52-130-53-80(116)100-73(43-56-21-15-12-16-22-56)91(127)110(9)76(93(129)109(75)8)45-57-23-17-13-18-24-57/h12-13,15-26,28-39,48,54-55,67-76,82,96,111-112H,10-11,14,27,40-47,49-53H2,1-9H3,(H2,95,113)(H,97,119)(H,98,114)(H,99,115)(H,100,116)(H,101,121)(H,102,123)(H,103,125)(H,104,122)(H,105,120)(H,106,124)(H,117,118)/t67-,68?,69-,70-,71-,72-,73-,74-,75-,76-,82-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid?

2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid has a molecular weight of 1830.57 g/mol, XLogP of 3.03, 24 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,11S,17S,20S,23S,26S,32S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8-dibenzyl-23-[(4-chlorophenyl)methyl]-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,28-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11-pentyl-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid is sourced from PubChem (CID 134213571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).