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

C90H121N19O18S — CID 121386427

About 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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 121386427) has the molecular formula C90H121N19O18S and a molecular weight of 1789.14 g/mol. Its IUPAC name is 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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: 121386427
• Molecular Formula: C90H121N19O18S
• Molecular Weight: 1789.14 g/mol
• Exact Mass: 1787.89
• IUPAC Name: 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C90H121N19O18S/c1-11-12-34-70-87(125)106(7)50-75(113)98-67(46-77(115)116)83(121)104-78(54(4)5)89(127)108(9)71(43-56-27-18-14-19-28-56)84(122)100-63(33-24-39-94-90(92)93)85(123)105(6)49-74(112)97-66(45-59-47-95-62-32-23-22-31-61(59)62)82(120)102-65(41-58-35-37-60(110)38-36-58)81(119)101-64(40-53(2)3)80(118)103-69(79(117)96-48-73(91)111)51-128-52-76(114)99-68(42-55-25-16-13-17-26-55)86(124)109(10)72(88(126)107(70)8)44-57-29-20-15-21-30-57/h13-23,25-32,35-38,47,53-54,63-72,78,95,110H,11-12,24,33-34,39-46,48-52H2,1-10H3,(H2,91,111)(H,96,117)(H,97,112)(H,98,113)(H,99,114)(H,100,122)(H,101,119)(H,102,120)(H,103,118)(H,104,121)(H,115,116)(H4,92,93,94)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-/m0/s1
• InChIKey: HOYNYSHYEJSXIS-WFSIUTJESA-N
• XLogP: 0.64
• TPSA: 541.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.14
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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 121386427) is 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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 [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C)C1=O.

What is the InChIKey of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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 HOYNYSHYEJSXIS-WFSIUTJESA-N. The full InChI is InChI=1S/C90H121N19O18S/c1-11-12-34-70-87(125)106(7)50-75(113)98-67(46-77(115)116)83(121)104-78(54(4)5)89(127)108(9)71(43-56-27-18-14-19-28-56)84(122)100-63(33-24-39-94-90(92)93)85(123)105(6)49-74(112)97-66(45-59-47-95-62-32-23-22-31-61(59)62)82(120)102-65(41-58-35-37-60(110)38-36-58)81(119)101-64(40-53(2)3)80(118)103-69(79(117)96-48-73(91)111)51-128-52-76(114)99-68(42-55-25-16-13-17-26-55)86(124)109(10)72(88(126)107(70)8)44-57-29-20-15-21-30-57/h13-23,25-32,35-38,47,53-54,63-72,78,95,110H,11-12,24,33-34,39-46,48-52H2,1-10H3,(H2,91,111)(H,96,117)(H,97,112)(H,98,113)(H,99,114)(H,100,122)(H,101,119)(H,102,120)(H,103,118)(H,104,121)(H,115,116)(H4,92,93,94)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-/m0/s1.

What are the key properties of 2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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 1789.14 g/mol, XLogP of 0.64, 25 rotatable bonds, 16 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,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26-(3-carbamimidamidopropyl)-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-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 121386427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).