[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate

C62H78N8O11 — CID 146696911

About [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate

[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate (PubChem CID 146696911) has the molecular formula C62H78N8O11 and a molecular weight of 1111.35 g/mol. Its IUPAC name is [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate
• PubChem CID: 146696911
• Molecular Formula: C62H78N8O11
• Molecular Weight: 1111.35 g/mol
• Exact Mass: 1110.58
• IUPAC Name: [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(OC(=O)N[C@@H](CCc3ccccc3)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CC2)cc1
• InChI: InChI=1S/C62H78N8O11/c1-9-63-59(77)56-68-67-55(47-34-46(39(6)7)51(71)35-52(47)72)70(56)44-23-21-42(22-24-44)60(78)69-28-26-45(27-29-69)81-61(79)66-48(25-20-40-16-12-10-13-17-40)53(73)33-43(30-37(2)3)57(75)65-50(32-41-18-14-11-15-19-41)58(76)64-49(31-38(4)5)54(74)62(8)36-80-62/h10-19,21-24,34-35,37-39,43,45,48-50,71-72H,9,20,25-33,36H2,1-8H3,(H,63,77)(H,64,76)(H,65,75)(H,66,79)/t43-,48+,49+,50+,62-/m1/s1
• InChIKey: QPMARBDBMJTDNN-SXQOUXJDSA-N
• XLogP: 7.79
• TPSA: 263.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.35
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate?

The IUPAC name of [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate (CID 146696911) is [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate.

What is the SMILES notation for [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate?

The canonical SMILES for [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(OC(=O)N[C@@H](CCc3ccccc3)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CC2)cc1.

What is the InChIKey of [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate?

The InChIKey is QPMARBDBMJTDNN-SXQOUXJDSA-N. The full InChI is InChI=1S/C62H78N8O11/c1-9-63-59(77)56-68-67-55(47-34-46(39(6)7)51(71)35-52(47)72)70(56)44-23-21-42(22-24-44)60(78)69-28-26-45(27-29-69)81-61(79)66-48(25-20-40-16-12-10-13-17-40)53(73)33-43(30-37(2)3)57(75)65-50(32-41-18-14-11-15-19-41)58(76)64-49(31-38(4)5)54(74)62(8)36-80-62/h10-19,21-24,34-35,37-39,43,45,48-50,71-72H,9,20,25-33,36H2,1-8H3,(H,63,77)(H,64,76)(H,65,75)(H,66,79)/t43-,48+,49+,50+,62-/m1/s1.

What are the key properties of [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate?

[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate has a molecular weight of 1111.35 g/mol, XLogP of 7.79, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl] N-[(3S,6R)-8-methyl-6-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-oxo-1-phenylnonan-3-yl]carbamate is sourced from PubChem (CID 146696911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).