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

C50H60N6O10 — CID 139375039

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

diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate (PubChem CID 139375039) has the molecular formula C50H60N6O10 and a molecular weight of 905.06 g/mol. Its IUPAC name is diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate.

Molecular Properties

• Compound Name: diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate
• PubChem CID: 139375039
• Molecular Formula: C50H60N6O10
• Molecular Weight: 905.06 g/mol
• Exact Mass: 904.44
• IUPAC Name: diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate
• SMILES: CCOC(=O)C[C@@H](NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CN[C@H](CC(=O)OCC)C(=O)OCC)cn4)c3C)c2C)cc1C1CC1)C(=O)OCC
• InChI: InChI=1S/C50H60N6O10/c1-7-63-45(57)23-43(49(61)65-9-3)53-27-33-25-51-41(21-37(33)31-17-18-31)47(59)55-39-15-11-13-35(29(39)5)36-14-12-16-40(30(36)6)56-48(60)42-22-38(32-19-20-32)34(26-52-42)28-54-44(50(62)66-10-4)24-46(58)64-8-2/h11-16,21-22,25-26,31-32,43-44,53-54H,7-10,17-20,23-24,27-28H2,1-6H3,(H,55,59)(H,56,60)/t43-,44-/m1/s1
• InChIKey: IRNDYWPLLGKYFL-NDOUMJCMSA-N
• XLogP: 6.97
• TPSA: 213.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.06
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate?

The IUPAC name of diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate (CID 139375039) is diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate.

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

The canonical SMILES for diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate is CCOC(=O)C[C@@H](NCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=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-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate?

The InChIKey is IRNDYWPLLGKYFL-NDOUMJCMSA-N. The full InChI is InChI=1S/C50H60N6O10/c1-7-63-45(57)23-43(49(61)65-9-3)53-27-33-25-51-41(21-37(33)31-17-18-31)47(59)55-39-15-11-13-35(29(39)5)36-14-12-16-40(30(36)6)56-48(60)42-22-38(32-19-20-32)34(26-52-42)28-54-44(50(62)66-10-4)24-46(58)64-8-2/h11-16,21-22,25-26,31-32,43-44,53-54H,7-10,17-20,23-24,27-28H2,1-6H3,(H,55,59)(H,56,60)/t43-,44-/m1/s1.

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

diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate has a molecular weight of 905.06 g/mol, XLogP of 6.97, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate is sourced from PubChem (CID 139375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).