4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide

C78H125N13O16 — CID 159662287

About 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide

4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide (PubChem CID 159662287) has the molecular formula C78H125N13O16 and a molecular weight of 1500.93 g/mol. Its IUPAC name is 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide
• PubChem CID: 159662287
• Molecular Formula: C78H125N13O16
• Molecular Weight: 1500.93 g/mol
• Exact Mass: 1499.94
• IUPAC Name: 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(CCc2ccc(C(=O)NC)c(OC)c2)C1=O
• InChI: InChI=1S/C78H125N13O16/c1-22-49(9)65-77(105)91(37-34-53-32-33-54(67(95)79-15)62(42-53)106-21)44-64(94)83-66(51(11)92)76(104)85(16)57(23-2)74(102)87(18)59(39-47(5)6)69(97)82-56(45-107-78(12,13)14)72(100)89(20)61(41-52-30-26-24-27-31-52)75(103)88(19)58(38-46(3)4)68(96)81-55(73(101)90-35-28-25-29-36-90)43-63(93)80-50(10)71(99)86(17)60(40-48(7)8)70(98)84-65/h24,26-27,30-33,42,46-51,55-61,65-66,92H,22-23,25,28-29,34-41,43-45H2,1-21H3,(H,79,95)(H,80,93)(H,81,96)(H,82,97)(H,83,94)(H,84,98)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1
• InChIKey: MSYTYWLUPZMDJP-XIBYFSQTSA-N
• XLogP: 3.45
• TPSA: 355.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1500.93
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide?

The IUPAC name of 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide (CID 159662287) is 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)CN(CCc2ccc(C(=O)NC)c(OC)c2)C1=O.

What is the InChIKey of 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide?

The InChIKey is MSYTYWLUPZMDJP-XIBYFSQTSA-N. The full InChI is InChI=1S/C78H125N13O16/c1-22-49(9)65-77(105)91(37-34-53-32-33-54(67(95)79-15)62(42-53)106-21)44-64(94)83-66(51(11)92)76(104)85(16)57(23-2)74(102)87(18)59(39-47(5)6)69(97)82-56(45-107-78(12,13)14)72(100)89(20)61(41-52-30-26-24-27-31-52)75(103)88(19)58(38-46(3)4)68(96)81-55(73(101)90-35-28-25-29-36-90)43-63(93)80-50(10)71(99)86(17)60(40-48(7)8)70(98)84-65/h24,26-27,30-33,42,46-51,55-61,65-66,92H,22-23,25,28-29,34-41,43-45H2,1-21H3,(H,79,95)(H,80,93)(H,81,96)(H,82,97)(H,83,94)(H,84,98)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,65-,66-/m0/s1.

What are the key properties of 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide?

4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide has a molecular weight of 1500.93 g/mol, XLogP of 3.45, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R,5S,8S,14S,17S,20S,23S,26S,29S,32S)-26-benzyl-8-[(2S)-butan-2-yl]-17-ethyl-14-[(1R)-1-hydroxyethyl]-2,4,16,19,25,28-hexamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-5,20,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-10-yl]ethyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 159662287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).