4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C48H54BCl2N7O9 — CID 140767447

About 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 140767447) has the molecular formula C48H54BCl2N7O9 and a molecular weight of 954.72 g/mol. Its IUPAC name is 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 140767447
• Molecular Formula: C48H54BCl2N7O9
• Molecular Weight: 954.72 g/mol
• Exact Mass: 953.35
• IUPAC Name: 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC4(C)OB([C@H](CC(C)C)NC(=O)CNC(=O)c5cc(Cl)ccc5Cl)OC4(C)C3)cc2)cc1
• InChI: InChI=1S/C48H54BCl2N7O9/c1-8-52-45(63)43-56-55-42(36-23-34(28(4)5)38(59)24-39(36)60)58(43)31-12-16-33(17-13-31)65-32-14-9-29(10-15-32)46(64)57-20-19-47(6)48(7,26-57)67-49(66-47)40(21-27(2)3)54-41(61)25-53-44(62)35-22-30(50)11-18-37(35)51/h9-18,22-24,27-28,40,59-60H,8,19-21,25-26H2,1-7H3,(H,52,63)(H,53,62)(H,54,61)/t40-,47?,48?/m0/s1
• InChIKey: RWQLKIQXCBMSHN-SEHZWORDSA-N
• XLogP: 7.72
• TPSA: 206.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.72
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 140767447) is 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)N3CCC4(C)OB([C@H](CC(C)C)NC(=O)CNC(=O)c5cc(Cl)ccc5Cl)OC4(C)C3)cc2)cc1.

What is the InChIKey of 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is RWQLKIQXCBMSHN-SEHZWORDSA-N. The full InChI is InChI=1S/C48H54BCl2N7O9/c1-8-52-45(63)43-56-55-42(36-23-34(28(4)5)38(59)24-39(36)60)58(43)31-12-16-33(17-13-31)65-32-14-9-29(10-15-32)46(64)57-20-19-47(6)48(7,26-57)67-49(66-47)40(21-27(2)3)54-41(61)25-53-44(62)35-22-30(50)11-18-37(35)51/h9-18,22-24,27-28,40,59-60H,8,19-21,25-26H2,1-7H3,(H,52,63)(H,53,62)(H,54,61)/t40-,47?,48?/m0/s1.

What are the key properties of 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 954.72 g/mol, XLogP of 7.72, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3a,7a-dimethyl-6,7-dihydro-4H-[1,3,2]dioxaborolo[4,5-c]pyridine-5-carbonyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 140767447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).