5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide

C60H87N9O11 — CID 137375324

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 137375324) has the molecular formula C60H87N9O11 and a molecular weight of 1110.41 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 137375324
• Molecular Formula: C60H87N9O11
• Molecular Weight: 1110.41 g/mol
• Exact Mass: 1109.65
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@@H]2[C@@H](OC)[C@@H](C)C(=O)N[C@@H](C)[C@H](O)c2ccccc2)OC)C(C)C)C(C)C)cc1
• InChI: InChI=1S/C60H87N9O11/c1-16-36(9)51(47(79-14)32-48(72)68-29-21-24-44(68)53(80-15)37(10)56(74)62-38(11)52(73)39-22-19-18-20-23-39)67(13)60(78)49(34(5)6)63-57(75)50(35(7)8)66(12)59(77)40-25-27-41(28-26-40)69-54(64-65-55(69)58(76)61-17-2)43-30-42(33(3)4)45(70)31-46(43)71/h18-20,22-23,25-28,30-31,33-38,44,47,49-53,70-71,73H,16-17,21,24,29,32H2,1-15H3,(H,61,76)(H,62,74)(H,63,75)/t36-,37+,38-,44+,47+,49-,50+,51?,52-,53-/m0/s1
• InChIKey: IEFBCNBYESZBEV-KDNQFWRDSA-N
• XLogP: 6.61
• TPSA: 258.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1110.41
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide (CID 137375324) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@@H]2[C@@H](OC)[C@@H](C)C(=O)N[C@@H](C)[C@H](O)c2ccccc2)OC)C(C)C)C(C)C)cc1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is IEFBCNBYESZBEV-KDNQFWRDSA-N. The full InChI is InChI=1S/C60H87N9O11/c1-16-36(9)51(47(79-14)32-48(72)68-29-21-24-44(68)53(80-15)37(10)56(74)62-38(11)52(73)39-22-19-18-20-23-39)67(13)60(78)49(34(5)6)63-57(75)50(35(7)8)66(12)59(77)40-25-27-41(28-26-40)69-54(64-65-55(69)58(76)61-17-2)43-30-42(33(3)4)45(70)31-46(43)71/h18-20,22-23,25-28,30-31,33-38,44,47,49-53,70-71,73H,16-17,21,24,29,32H2,1-15H3,(H,61,76)(H,62,74)(H,63,75)/t36-,37+,38-,44+,47+,49-,50+,51?,52-,53-/m0/s1.

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 1110.41 g/mol, XLogP of 6.61, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[(2R)-1-[[(2S)-1-[[(3R,5S)-1-[(2R)-2-[(1S,2R)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137375324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).