benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid

C69H91N5O13 — CID 167540294

About benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid

benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid (PubChem CID 167540294) has the molecular formula C69H91N5O13 and a molecular weight of 1198.51 g/mol. Its IUPAC name is benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid.

Molecular Properties

• Compound Name: benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid
• PubChem CID: 167540294
• Molecular Formula: C69H91N5O13
• Molecular Weight: 1198.51 g/mol
• Exact Mass: 1197.66
• IUPAC Name: benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid
• SMILES: CC(C)[C@@H](C(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)CC(=O)OCc2ccccc2)CCCC1.O=C(CC(CCc1ccccc1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C50H71N5O9.C19H20O4/c1-35(2)43(47(61)52(6)40(33-42(57)64-49(3,4)5)46(60)54-29-17-10-18-30-54)53(7)48(62)50(27-15-16-28-50)51-44(58)39-24-19-31-55(39)45(59)38(26-25-36-20-11-8-12-21-36)32-41(56)63-34-37-22-13-9-14-23-37;20-18(23-14-16-9-5-2-6-10-16)13-17(19(21)22)12-11-15-7-3-1-4-8-15/h8-9,11-14,20-23,35,38-40,43H,10,15-19,24-34H2,1-7H3,(H,51,58);1-10,17H,11-14H2,(H,21,22)/t38-,39+,40+,43+;/m1./s1
• InChIKey: BCCCFWPTYGXGGA-QWKUPQSPSA-N
• XLogP: 9.30
• TPSA: 226.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.51
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid?

The IUPAC name of benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid (CID 167540294) is benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid.

What is the SMILES notation for benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid?

The canonical SMILES for benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid is CC(C)[C@@H](C(=O)N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N1CCCCC1)N(C)C(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccccc2)CC(=O)OCc2ccccc2)CCCC1.O=C(CC(CCc1ccccc1)C(=O)O)OCc1ccccc1.

What is the InChIKey of benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid?

The InChIKey is BCCCFWPTYGXGGA-QWKUPQSPSA-N. The full InChI is InChI=1S/C50H71N5O9.C19H20O4/c1-35(2)43(47(61)52(6)40(33-42(57)64-49(3,4)5)46(60)54-29-17-10-18-30-54)53(7)48(62)50(27-15-16-28-50)51-44(58)39-24-19-31-55(39)45(59)38(26-25-36-20-11-8-12-21-36)32-41(56)63-34-37-22-13-9-14-23-37;20-18(23-14-16-9-5-2-6-10-16)13-17(19(21)22)12-11-15-7-3-1-4-8-15/h8-9,11-14,20-23,35,38-40,43H,10,15-19,24-34H2,1-7H3,(H,51,58);1-10,17H,11-14H2,(H,21,22)/t38-,39+,40+,43+;/m1./s1.

What are the key properties of benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid?

benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid has a molecular weight of 1198.51 g/mol, XLogP of 9.30, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[(2S)-2-[[1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidine-1-carbonyl]-5-phenylpentanoate;(2R)-4-oxo-2-(2-phenylethyl)-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 167540294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).