2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide

C79H127N13O15 — CID 166795509

About 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide

2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide (PubChem CID 166795509) has the molecular formula C79H127N13O15 and a molecular weight of 1498.96 g/mol. Its IUPAC name is 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide
• PubChem CID: 166795509
• Molecular Formula: C79H127N13O15
• Molecular Weight: 1498.96 g/mol
• Exact Mass: 1497.96
• IUPAC Name: 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide
• SMILES: CCCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCC(=O)NC)C(=O)N(C)[C@@H](CCc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C1=O
• InChI: InChI=1S/C79H127N13O15/c1-19-20-36-92-46-68(96)86(14)62(40-50(4)5)70(97)84-60(47-107-48-67(95)80-13)76(103)87(15)61(35-34-55-30-24-21-25-31-55)78(105)90(18)64(42-52(8)9)72(99)83-59(77(104)91-37-28-23-29-38-91)45-66(94)81-57(39-49(2)3)74(101)88(16)63(41-51(6)7)71(98)82-58(44-56-32-26-22-27-33-56)75(102)89(17)65(43-53(10)11)73(100)85-69(54(12)93)79(92)106/h21-22,24-27,30-33,49-54,57-65,69,93H,19-20,23,28-29,34-48H2,1-18H3,(H,80,95)(H,81,94)(H,82,98)(H,83,99)(H,84,97)(H,85,100)/t54-,57-,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1
• InChIKey: NWAYUCWNXOBUCX-PYJVVNHLSA-N
• XLogP: 3.84
• TPSA: 346.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.96
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide?

The IUPAC name of 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide (CID 166795509) is 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide.

What is the SMILES notation for 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide?

The canonical SMILES for 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide is CCCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCC(=O)NC)C(=O)N(C)[C@@H](CCc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C1=O.

What is the InChIKey of 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide?

The InChIKey is NWAYUCWNXOBUCX-PYJVVNHLSA-N. The full InChI is InChI=1S/C79H127N13O15/c1-19-20-36-92-46-68(96)86(14)62(40-50(4)5)70(97)84-60(47-107-48-67(95)80-13)76(103)87(15)61(35-34-55-30-24-21-25-31-55)78(105)90(18)64(42-52(8)9)72(99)83-59(77(104)91-37-28-23-29-38-91)45-66(94)81-57(39-49(2)3)74(101)88(16)63(41-51(6)7)71(98)82-58(44-56-32-26-22-27-33-56)75(102)89(17)65(43-53(10)11)73(100)85-69(54(12)93)79(92)106/h21-22,24-27,30-33,49-54,57-65,69,93H,19-20,23,28-29,34-48H2,1-18H3,(H,80,95)(H,81,94)(H,82,98)(H,83,99)(H,84,97)(H,85,100)/t54-,57-,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1.

What are the key properties of 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide?

2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide has a molecular weight of 1498.96 g/mol, XLogP of 3.84, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-24-benzyl-16-butyl-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,27,30-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-9-yl]methoxy]-N-methylacetamide is sourced from PubChem (CID 166795509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).