(3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide

C93H117N15O18S2 — CID 130415979

About (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide

(3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide (PubChem CID 130415979) has the molecular formula C93H117N15O18S2 and a molecular weight of 1797.18 g/mol. Its IUPAC name is (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide
• PubChem CID: 130415979
• Molecular Formula: C93H117N15O18S2
• Molecular Weight: 1797.18 g/mol
• Exact Mass: 1795.81
• IUPAC Name: (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide
• SMILES: CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](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/C93H117N15O18S2/c1-9-11-31-75-93(126)108-42-23-32-74(108)87(120)102-72(52-109)86(119)98-66(10-2)90(123)106(7)76(47-58-26-17-13-18-27-58)88(121)101-70(46-61-36-40-64(111)41-37-61)89(122)104(5)51-80(113)96-69(49-62-53-128-78-33-22-21-30-65(62)78)85(118)100-68(44-60-34-38-63(110)39-35-60)84(117)99-67(43-56(3)4)83(116)103-73(82(115)95-50-79(94)112)54-127-55-81(114)97-71(45-57-24-15-12-16-25-57)91(124)107(8)77(92(125)105(75)6)48-59-28-19-14-20-29-59/h12-22,24-30,33-41,53,56,66-77,109-111H,9-11,23,31-32,42-52,54-55H2,1-8H3,(H2,94,112)(H,95,115)(H,96,113)(H,97,114)(H,98,119)(H,99,117)(H,100,118)(H,101,121)(H,102,120)(H,103,116)/t66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77-/m0/s1
• InChIKey: BDBDLVAAQFDWIC-IXJCUMKNSA-N
• XLogP: 2.86
• TPSA: 467.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.18
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide?

The IUPAC name of (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide (CID 130415979) is (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide.

What is the SMILES notation for (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide?

The canonical SMILES for (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide is CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](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 (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide?

The InChIKey is BDBDLVAAQFDWIC-IXJCUMKNSA-N. The full InChI is InChI=1S/C93H117N15O18S2/c1-9-11-31-75-93(126)108-42-23-32-74(108)87(120)102-72(52-109)86(119)98-66(10-2)90(123)106(7)76(47-58-26-17-13-18-27-58)88(121)101-70(46-61-36-40-64(111)41-37-61)89(122)104(5)51-80(113)96-69(49-62-53-128-78-33-22-21-30-65(62)78)85(118)100-68(44-60-34-38-63(110)39-35-60)84(117)99-67(43-56(3)4)83(116)103-73(82(115)95-50-79(94)112)54-127-55-81(114)97-71(45-57-24-15-12-16-25-57)91(124)107(8)77(92(125)105(75)6)48-59-28-19-14-20-29-59/h12-22,24-30,33-41,53,56,66-77,109-111H,9-11,23,31-32,42-52,54-55H2,1-8H3,(H2,94,112)(H,95,115)(H,96,113)(H,97,114)(H,98,119)(H,99,117)(H,100,118)(H,101,121)(H,102,120)(H,103,116)/t66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77-/m0/s1.

What are the key properties of (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide?

(3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide has a molecular weight of 1797.18 g/mol, XLogP of 2.86, 22 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R)-N-(2-amino-2-oxoethyl)-24-(1-benzothiophen-3-ylmethyl)-6,9,33-tribenzyl-3-butyl-36-ethyl-39-(hydroxymethyl)-21,30-bis[(4-hydroxyphenyl)methyl]-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontane-15-carboxamide is sourced from PubChem (CID 130415979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).