2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide

C85H136N12O17 — CID 158991326

About 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide

2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide (PubChem CID 158991326) has the molecular formula C85H136N12O17 and a molecular weight of 1598.09 g/mol. Its IUPAC name is 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide
• PubChem CID: 158991326
• Molecular Formula: C85H136N12O17
• Molecular Weight: 1598.09 g/mol
• Exact Mass: 1597.01
• IUPAC Name: 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide
• SMILES: CCC(C)C(C(=O)NC1C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(Cc2c[nH]c3cccc(OC)c23)C(=O)CC(C(C)C)C(=O)NC(C(O)c2ccccc2)C(=O)CC(C(C)C)C(=O)OC1C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C85H136N12O17/c1-29-51(18)72(96(26)82(109)67(48(12)13)88-77(104)70(49(14)15)92(21)22)78(105)90-68-53(20)114-85(112)57(45(6)7)41-62(100)69(74(101)54-34-31-30-32-35-54)91-75(102)56(44(4)5)40-61(99)59(39-55-42-86-58-36-33-37-63(113-28)64(55)58)93(23)84(111)71(50(16)17)95(25)81(108)66(47(10)11)87-76(103)60(38-43(2)3)94(24)80(107)65(46(8)9)89-79(106)73(52(19)98)97(27)83(68)110/h30-37,42-53,56-57,59-60,65-74,86,98,101H,29,38-41H2,1-28H3,(H,87,103)(H,88,104)(H,89,106)(H,90,105)(H,91,102)
• InChIKey: RBKOTYCQOFBPQS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 376.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1598.09
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide?

The IUPAC name of 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide (CID 158991326) is 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide.

What is the SMILES notation for 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide?

The canonical SMILES for 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide is CCC(C)C(C(=O)NC1C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(Cc2c[nH]c3cccc(OC)c23)C(=O)CC(C(C)C)C(=O)NC(C(O)c2ccccc2)C(=O)CC(C(C)C)C(=O)OC1C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide?

The InChIKey is RBKOTYCQOFBPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H136N12O17/c1-29-51(18)72(96(26)82(109)67(48(12)13)88-77(104)70(49(14)15)92(21)22)78(105)90-68-53(20)114-85(112)57(45(6)7)41-62(100)69(74(101)54-34-31-30-32-35-54)91-75(102)56(44(4)5)40-61(99)59(39-55-42-86-58-36-33-37-63(113-28)64(55)58)93(23)84(111)71(50(16)17)95(25)81(108)66(47(10)11)87-76(103)60(38-43(2)3)94(24)80(107)65(46(8)9)89-79(106)73(52(19)98)97(27)83(68)110/h30-37,42-53,56-57,59-60,65-74,86,98,101H,29,38-41H2,1-28H3,(H,87,103)(H,88,104)(H,89,106)(H,90,105)(H,91,102).

What are the key properties of 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide?

2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide has a molecular weight of 1598.09 g/mol, XLogP of 6.10, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[6-(1-hydroxyethyl)-27-[hydroxy(phenyl)methyl]-21-[(4-methoxy-1H-indol-3-yl)methyl]-2,5,11,17,20-pentamethyl-12-(2-methylpropyl)-4,7,10,13,16,19,22,25,28,31-decaoxo-9,15,18,24,30-penta(propan-2-yl)-1-oxa-5,8,11,14,17,20,26-heptazacyclohentriacont-3-yl]-3-methylpentanamide is sourced from PubChem (CID 158991326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).