2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid

C83H107N15O18S — CID 123774250

About 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid

2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid (PubChem CID 123774250) has the molecular formula C83H107N15O18S and a molecular weight of 1634.92 g/mol. Its IUPAC name is 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid
• PubChem CID: 123774250
• Molecular Formula: C83H107N15O18S
• Molecular Weight: 1634.92 g/mol
• Exact Mass: 1633.76
• IUPAC Name: 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid
• SMILES: CCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C83H107N15O18S/c1-10-11-26-66-82(115)96(7)45-70(103)88-62(41-72(105)106)78(111)94-73(49(4)5)83(116)98(9)67(39-51-22-16-13-17-23-51)79(112)92-63(38-53-29-33-56(100)34-30-53)80(113)95(6)44-69(102)87-61(40-54-42-85-58-25-19-18-24-57(54)58)77(110)91-60(36-52-27-31-55(99)32-28-52)76(109)90-59(35-48(2)3)75(108)93-65(74(107)86-43-68(84)101)46-117-47-71(104)89-64(81(114)97(66)8)37-50-20-14-12-15-21-50/h12-25,27-34,42,48-49,59-67,73,85,99-100H,10-11,26,35-41,43-47H2,1-9H3,(H2,84,101)(H,86,107)(H,87,102)(H,88,103)(H,89,104)(H,90,109)(H,91,110)(H,92,112)(H,93,108)(H,94,111)(H,105,106)
• InChIKey: CJXXIIOSPVHXDH-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 479.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.92
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid?

The IUPAC name of 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid (CID 123774250) is 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid.

What is the SMILES notation for 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid?

The canonical SMILES for 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid is CCCCC1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid?

The InChIKey is CJXXIIOSPVHXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H107N15O18S/c1-10-11-26-66-82(115)96(7)45-70(103)88-62(41-72(105)106)78(111)94-73(49(4)5)83(116)98(9)67(39-51-22-16-13-17-23-51)79(112)92-63(38-53-29-33-56(100)34-30-53)80(113)95(6)44-69(102)87-61(40-54-42-85-58-25-19-18-24-57(54)58)77(110)91-60(36-52-27-31-55(99)32-28-52)76(109)90-59(35-48(2)3)75(108)93-65(74(107)86-43-68(84)101)46-117-47-71(104)89-64(81(114)97(66)8)37-50-20-14-12-15-21-50/h12-25,27-34,42,48-49,59-67,73,85,99-100H,10-11,26,35-41,43-47H2,1-9H3,(H2,84,101)(H,86,107)(H,87,102)(H,88,103)(H,89,104)(H,90,109)(H,91,110)(H,92,112)(H,93,108)(H,94,111)(H,105,106).

What are the key properties of 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid?

2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid has a molecular weight of 1634.92 g/mol, XLogP of 1.26, 21 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[38-[(2-amino-2-oxoethyl)carbamoyl]-5,20-dibenzyl-8-butyl-23,32-bis[(4-hydroxyphenyl)methyl]-29-(1H-indol-3-ylmethyl)-7,10,19,25-tetramethyl-35-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-14-yl]acetic acid is sourced from PubChem (CID 123774250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).