3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid

C89H116N16O21S — CID 123240885

About 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid

3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid (PubChem CID 123240885) has the molecular formula C89H116N16O21S and a molecular weight of 1778.06 g/mol. Its IUPAC name is 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid
• PubChem CID: 123240885
• Molecular Formula: C89H116N16O21S
• Molecular Weight: 1778.06 g/mol
• Exact Mass: 1776.82
• IUPAC Name: 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic 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)N(C)C(CCC(=O)O)C(=O)N1C
• InChI: InChI=1S/C89H116N16O21S/c1-11-12-27-69-87(124)102(7)48-74(110)94-65(44-77(114)115)83(120)100-78(52(4)5)89(126)105(10)71(42-54-23-17-14-18-24-54)84(121)98-66(41-56-30-34-59(107)35-31-56)85(122)101(6)47-73(109)93-64(43-57-45-91-61-26-20-19-25-60(57)61)82(119)97-63(39-55-28-32-58(106)33-29-55)81(118)96-62(38-51(2)3)80(117)99-68(79(116)92-46-72(90)108)49-127-50-75(111)95-67(40-53-21-15-13-16-22-53)86(123)103(8)70(36-37-76(112)113)88(125)104(69)9/h13-26,28-35,45,51-52,62-71,78,91,106-107H,11-12,27,36-44,46-50H2,1-10H3,(H2,90,108)(H,92,116)(H,93,109)(H,94,110)(H,95,111)(H,96,118)(H,97,119)(H,98,121)(H,99,117)(H,100,120)(H,112,113)(H,114,115)
• InChIKey: KNABPEVCAXJPEM-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 537.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.06
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid?

The IUPAC name of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid (CID 123240885) is 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid.

What is the SMILES notation for 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid?

The canonical SMILES for 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic 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)N(C)C(CCC(=O)O)C(=O)N1C.

What is the InChIKey of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid?

The InChIKey is KNABPEVCAXJPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H116N16O21S/c1-11-12-27-69-87(124)102(7)48-74(110)94-65(44-77(114)115)83(120)100-78(52(4)5)89(126)105(10)71(42-54-23-17-14-18-24-54)84(121)98-66(41-56-30-34-59(107)35-31-56)85(122)101(6)47-73(109)93-64(43-57-45-91-61-26-20-19-25-60(57)61)82(119)97-63(39-55-28-32-58(106)33-29-55)81(118)96-62(38-51(2)3)80(117)99-68(79(116)92-46-72(90)108)49-127-50-75(111)95-67(40-53-21-15-13-16-22-53)86(123)103(8)70(36-37-76(112)113)88(125)104(69)9/h13-26,28-35,45,51-52,62-71,78,91,106-107H,11-12,27,36-44,46-50H2,1-10H3,(H2,90,108)(H,92,116)(H,93,109)(H,94,110)(H,95,111)(H,96,118)(H,97,119)(H,98,121)(H,99,117)(H,100,120)(H,112,113)(H,114,115).

What are the key properties of 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid?

3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid has a molecular weight of 1778.06 g/mol, XLogP of 0.95, 24 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[41-[(2-amino-2-oxoethyl)carbamoyl]-5,23-dibenzyl-11-butyl-17-(carboxymethyl)-26,35-bis[(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-8-yl]propanoic acid is sourced from PubChem (CID 123240885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).