[4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate

C69H83N7O12 — CID 149468812

About [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate

[4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 149468812) has the molecular formula C69H83N7O12 and a molecular weight of 1202.46 g/mol. Its IUPAC name is [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 149468812
• Molecular Formula: C69H83N7O12
• Molecular Weight: 1202.46 g/mol
• Exact Mass: 1201.61
• IUPAC Name: [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)Oc3ccc(C(=O)N[C@@H](CCc4ccccc4)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4)cc3)CC2)cc1
• InChI: InChI=1S/C69H83N7O12/c1-9-70-67(84)64-74-73-63(55-39-54(44(6)7)58(77)40-59(55)78)76(64)50-23-27-51(28-24-50)87-53-30-32-75(33-31-53)68(85)88-52-25-21-47(22-26-52)65(82)71-56(29-20-45-16-12-10-13-17-45)60(79)38-49(35-43(4)5)66(83)72-57(36-46-18-14-11-15-19-46)61(80)37-48(34-42(2)3)62(81)69(8)41-86-69/h10-19,21-28,39-40,42-44,48-49,53,56-57,77-78H,9,20,29-38,41H2,1-8H3,(H,70,84)(H,71,82)(H,72,83)/t48-,49-,56+,57+,69-/m1/s1
• InChIKey: ZAYLILRNPIXKQL-QCIBMUEDSA-N
• XLogP: 10.32
• TPSA: 260.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.46
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate (CID 149468812) is [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(OC2CCN(C(=O)Oc3ccc(C(=O)N[C@@H](CCc4ccccc4)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4)cc3)CC2)cc1.

What is the InChIKey of [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is ZAYLILRNPIXKQL-QCIBMUEDSA-N. The full InChI is InChI=1S/C69H83N7O12/c1-9-70-67(84)64-74-73-63(55-39-54(44(6)7)58(77)40-59(55)78)76(64)50-23-27-51(28-24-50)87-53-30-32-75(33-31-53)68(85)88-52-25-21-47(22-26-52)65(82)71-56(29-20-45-16-12-10-13-17-45)60(79)38-49(35-43(4)5)66(83)72-57(36-46-18-14-11-15-19-46)61(80)37-48(34-42(2)3)62(81)69(8)41-86-69/h10-19,21-28,39-40,42-44,48-49,53,56-57,77-78H,9,20,29-38,41H2,1-8H3,(H,70,84)(H,71,82)(H,72,83)/t48-,49-,56+,57+,69-/m1/s1.

What are the key properties of [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate?

[4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 1202.46 g/mol, XLogP of 10.32, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,6R)-8-methyl-6-[[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-1-phenyloctan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamoyl]phenyl] 4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 149468812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).