(3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide

C90H128N10O15 — CID 161322490

About (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide

(3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide (PubChem CID 161322490) has the molecular formula C90H128N10O15 and a molecular weight of 1590.07 g/mol. Its IUPAC name is (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide
• PubChem CID: 161322490
• Molecular Formula: C90H128N10O15
• Molecular Weight: 1590.07 g/mol
• Exact Mass: 1588.96
• IUPAC Name: (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)C[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)C[C@@H](C)C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)CCC(=O)N1C
• InChI: InChI=1S/C90H128N10O15/c1-57(2)47-70-77(104)54-67(50-63-33-23-18-24-34-63)86(111)99(17)83(60(7)8)78(105)55-68(62(10)101)84(109)91-69(87(112)97(15)74(53-66-39-29-21-30-40-66)89(114)96(14)72(52-65-37-27-20-28-38-65)76(103)49-61(9)85(110)100-44-31-22-32-45-100)56-81(108)93(11)46-43-79(106)92-82(59(5)6)90(115)98(16)73(48-58(3)4)88(113)95(13)71(51-64-35-25-19-26-36-64)75(102)41-42-80(107)94(70)12/h18-21,23-30,33-40,57-62,67-74,82-83,101H,22,31-32,41-56H2,1-17H3,(H,91,109)(H,92,106)/t61-,62-,67-,68+,69+,70+,71+,72+,73+,74+,82+,83+/m1/s1
• InChIKey: VKIFECDAKFFVHP-WKCJXLCPSA-N
• XLogP: 8.03
• TPSA: 309.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.07
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide?

The IUPAC name of (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide (CID 161322490) is (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide.

What is the SMILES notation for (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide?

The canonical SMILES for (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide is CC(C)C[C@H]1C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)C[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)C[C@@H](C)C(=O)N2CCCCC2)CC(=O)N(C)CCC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)CCC(=O)N1C.

What is the InChIKey of (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide?

The InChIKey is VKIFECDAKFFVHP-WKCJXLCPSA-N. The full InChI is InChI=1S/C90H128N10O15/c1-57(2)47-70-77(104)54-67(50-63-33-23-18-24-34-63)86(111)99(17)83(60(7)8)78(105)55-68(62(10)101)84(109)91-69(87(112)97(15)74(53-66-39-29-21-30-40-66)89(114)96(14)72(52-65-37-27-20-28-38-65)76(103)49-61(9)85(110)100-44-31-22-32-45-100)56-81(108)93(11)46-43-79(106)92-82(59(5)6)90(115)98(16)73(48-58(3)4)88(113)95(13)71(51-64-35-25-19-26-36-64)75(102)41-42-80(107)94(70)12/h18-21,23-30,33-40,57-62,67-74,82-83,101H,22,31-32,41-56H2,1-17H3,(H,91,109)(H,92,106)/t61-,62-,67-,68+,69+,70+,71+,72+,73+,74+,82+,83+/m1/s1.

What are the key properties of (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide?

(3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide has a molecular weight of 1590.07 g/mol, XLogP of 8.03, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,14S,17S,20S,23R,26S,32S)-23,32-dibenzyl-17-[(1R)-1-hydroxyethyl]-N,1,4,11,21,27-hexamethyl-N-[(2S)-1-[methyl-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,26-bis(2-methylpropyl)-2,5,8,12,16,19,22,25,28,31-decaoxo-6,20-di(propan-2-yl)-1,4,7,11,15,21,27-heptazacyclodotriacontane-14-carboxamide is sourced from PubChem (CID 161322490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).