diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate

C52H62N4O10 — CID 159043116

About diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate

diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate (PubChem CID 159043116) has the molecular formula C52H62N4O10 and a molecular weight of 903.09 g/mol. Its IUPAC name is diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate.

Molecular Properties

• Compound Name: diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate
• PubChem CID: 159043116
• Molecular Formula: C52H62N4O10
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.45
• IUPAC Name: diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate
• SMILES: CCOC(=O)C[C@@H](CCc1cnc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(C5CC5)c(CN[C@H](CC(=O)OCC)C(=O)OCC)cn4)c3C)c2C)cc1C1CC1)C(=O)OCC
• InChI: InChI=1S/C52H62N4O10/c1-7-63-48(58)24-36(51(61)65-9-3)21-22-37-28-54-45(26-41(37)33-17-18-33)50(60)56-43-16-12-15-40(32(43)6)39-14-11-13-35(31(39)5)23-47(57)44-25-42(34-19-20-34)38(29-53-44)30-55-46(52(62)66-10-4)27-49(59)64-8-2/h11-16,25-26,28-29,33-34,36,46,55H,7-10,17-24,27,30H2,1-6H3,(H,56,60)/t36-,46-/m1/s1
• InChIKey: BHQPWWGIYTXFFA-SDOGDWJASA-N
• XLogP: 8.23
• TPSA: 189.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate?

The IUPAC name of diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate (CID 159043116) is diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate.

What is the SMILES notation for diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate?

The canonical SMILES for diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate is CCOC(=O)C[C@@H](CCc1cnc(C(=O)Nc2cccc(-c3cccc(CC(=O)c4cc(C5CC5)c(CN[C@H](CC(=O)OCC)C(=O)OCC)cn4)c3C)c2C)cc1C1CC1)C(=O)OCC.

What is the InChIKey of diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate?

The InChIKey is BHQPWWGIYTXFFA-SDOGDWJASA-N. The full InChI is InChI=1S/C52H62N4O10/c1-7-63-48(58)24-36(51(61)65-9-3)21-22-37-28-54-45(26-41(37)33-17-18-33)50(60)56-43-16-12-15-40(32(43)6)39-14-11-13-35(31(39)5)23-47(57)44-25-42(34-19-20-34)38(29-53-44)30-55-46(52(62)66-10-4)27-49(59)64-8-2/h11-16,25-26,28-29,33-34,36,46,55H,7-10,17-24,27,30H2,1-6H3,(H,56,60)/t36-,46-/m1/s1.

What are the key properties of diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate?

diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate has a molecular weight of 903.09 g/mol, XLogP of 8.23, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R)-2-[2-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]butanedioate is sourced from PubChem (CID 159043116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).