[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C102H137N13O16 — CID 123856448

About [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate

[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 123856448) has the molecular formula C102H137N13O16 and a molecular weight of 1801.29 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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123856448
• Molecular Formula: C102H137N13O16
• Molecular Weight: 1801.29 g/mol
• Exact Mass: 1800.03
• IUPAC Name: [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(COC(=O)NC(CCc3cccc(CC(C)CC(C)c4cccc(CC(NC(=O)C(CC(C)C)NC(=O)C(N)CCc5ccccc5)C(=O)NC(CC(C)C)C(=O)C5(C)CO5)c4)c3)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)C3(C)CO3)CC2)cc1
• InChI: InChI=1S/C102H137N13O16/c1-16-104-98(126)91-113-112-90(77-55-76(64(10)11)86(116)56-87(77)117)115(91)75-37-35-73(36-38-75)99(127)114-43-41-70(42-44-114)57-129-100(128)111-79(93(121)108-83(48-63(8)9)95(123)109-84(53-68-27-21-18-22-28-68)96(124)105-80(45-60(2)3)88(118)101(14)58-130-101)40-34-69-29-23-30-71(51-69)50-65(12)49-66(13)74-32-24-31-72(52-74)54-85(97(125)106-81(46-61(4)5)89(119)102(15)59-131-102)110-94(122)82(47-62(6)7)107-92(120)78(103)39-33-67-25-19-17-20-26-67/h17-32,35-38,51-52,55-56,60-66,70,78-85,116-117H,16,33-34,39-50,53-54,57-59,103H2,1-15H3,(H,104,126)(H,105,124)(H,106,125)(H,107,120)(H,108,121)(H,109,123)(H,110,122)(H,111,128)
• InChIKey: MNOOSDBNIRKDIM-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 418.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 48
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.29
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 123856448) is [1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCC(COC(=O)NC(CCc3cccc(CC(C)CC(C)c4cccc(CC(NC(=O)C(CC(C)C)NC(=O)C(N)CCc5ccccc5)C(=O)NC(CC(C)C)C(=O)C5(C)CO5)c4)c3)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)C3(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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is MNOOSDBNIRKDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H137N13O16/c1-16-104-98(126)91-113-112-90(77-55-76(64(10)11)86(116)56-87(77)117)115(91)75-37-35-73(36-38-75)99(127)114-43-41-70(42-44-114)57-129-100(128)111-79(93(121)108-83(48-63(8)9)95(123)109-84(53-68-27-21-18-22-28-68)96(124)105-80(45-60(2)3)88(118)101(14)58-130-101)40-34-69-29-23-30-71(51-69)50-65(12)49-66(13)74-32-24-31-72(52-74)54-85(97(125)106-81(46-61(4)5)89(119)102(15)59-131-102)110-94(122)82(47-62(6)7)107-92(120)78(103)39-33-67-25-19-17-20-26-67/h17-32,35-38,51-52,55-56,60-66,70,78-85,116-117H,16,33-34,39-50,53-54,57-59,103H2,1-15H3,(H,104,126)(H,105,124)(H,106,125)(H,107,120)(H,108,121)(H,109,123)(H,110,122)(H,111,128).

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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

[1-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]benzoyl]piperidin-4-yl]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 1801.29 g/mol, XLogP of 11.73, 48 rotatable bonds, 11 hydrogen bond donors, and 20 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]methyl N-[4-[3-[4-[3-[2-[[2-[(2-amino-4-phenylbutanoyl)amino]-4-methylpentanoyl]amino]-3-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl]-2-methylpentyl]phenyl]-1-[[4-methyl-1-[[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123856448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).