N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide

C93H120N16O17S — CID 123315452

About N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide

N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide (PubChem CID 123315452) has the molecular formula C93H120N16O17S and a molecular weight of 1766.14 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide
• PubChem CID: 123315452
• Molecular Formula: C93H120N16O17S
• Molecular Weight: 1766.14 g/mol
• Exact Mass: 1764.87
• IUPAC Name: N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide
• SMILES: CCCCC1C(=O)N(C)CC(=O)NC(CC)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(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H120N16O17S/c1-12-14-34-75-91(124)106(8)53-79(113)97-67(13-2)84(117)104-82(57(5)6)93(126)108(10)76(47-59-28-20-16-21-29-59)88(121)102-72(46-62-37-41-65(111)42-38-62)89(122)105(7)52-80(114)98-71(49-63-50-95-68-33-25-24-32-66(63)68)87(120)101-70(44-61-35-39-64(110)40-36-61)86(119)100-69(43-56(3)4)85(118)103-74(83(116)96-51-78(94)112)54-127-55-81(115)99-73(45-58-26-18-15-19-27-58)90(123)109(11)77(92(125)107(75)9)48-60-30-22-17-23-31-60/h15-33,35-42,50,56-57,67,69-77,82,95,110-111H,12-14,34,43-49,51-55H2,1-11H3,(H2,94,112)(H,96,116)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,120)(H,102,121)(H,103,118)(H,104,117)
• InChIKey: GJGOWWNYHKAJCG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 462.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.14
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide (CID 123315452) is N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide is CCCCC1C(=O)N(C)CC(=O)NC(CC)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(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide?

The InChIKey is GJGOWWNYHKAJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H120N16O17S/c1-12-14-34-75-91(124)106(8)53-79(113)97-67(13-2)84(117)104-82(57(5)6)93(126)108(10)76(47-59-28-20-16-21-29-59)88(121)102-72(46-62-37-41-65(111)42-38-62)89(122)105(7)52-80(114)98-71(49-63-50-95-68-33-25-24-32-66(63)68)87(120)101-70(44-61-35-39-64(110)40-36-61)86(119)100-69(43-56(3)4)85(118)103-74(83(116)96-51-78(94)112)54-127-55-81(115)99-73(45-58-26-18-15-19-27-58)90(123)109(11)77(92(125)107(75)9)48-60-30-22-17-23-31-60/h15-33,35-42,50,56-57,67,69-77,82,95,110-111H,12-14,34,43-49,51-55H2,1-11H3,(H2,94,112)(H,96,116)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,120)(H,102,121)(H,103,118)(H,104,117).

What are the key properties of N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide?

N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide has a molecular weight of 1766.14 g/mol, XLogP of 3.26, 22 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-21,36,39-tribenzyl-33-butyl-27-ethyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-carboxamide is sourced from PubChem (CID 123315452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).