ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate

C40H58F2N2O6 — CID 11308535

About ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate

ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate (PubChem CID 11308535) has the molecular formula C40H58F2N2O6 and a molecular weight of 700.91 g/mol. Its IUPAC name is ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate
• PubChem CID: 11308535
• Molecular Formula: C40H58F2N2O6
• Molecular Weight: 700.91 g/mol
• Exact Mass: 700.43
• IUPAC Name: ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(C(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H58F2N2O6/c1-37(2,3)27-14-13-15-28(23-27)40(18-11-10-12-19-40)43-25-33(45)32(22-26-20-29(41)24-30(42)21-26)44-35(47)31(36(48)50-39(7,8)9)16-17-34(46)49-38(4,5)6/h13-15,20-21,23-24,31-33,43,45H,10-12,16-19,22,25H2,1-9H3,(H,44,47)
• InChIKey: LMVNTNBQKXZPBP-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.91
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate?

The IUPAC name of ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate (CID 11308535) is ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate?

The canonical SMILES for ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate is CC(C)(C)OC(=O)CCC(C(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate?

The InChIKey is LMVNTNBQKXZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58F2N2O6/c1-37(2,3)27-14-13-15-28(23-27)40(18-11-10-12-19-40)43-25-33(45)32(22-26-20-29(41)24-30(42)21-26)44-35(47)31(36(48)50-39(7,8)9)16-17-34(46)49-38(4,5)6/h13-15,20-21,23-24,31-33,43,45H,10-12,16-19,22,25H2,1-9H3,(H,44,47).

What are the key properties of ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate?

ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate has a molecular weight of 700.91 g/mol, XLogP of 7.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamoyl]pentanedioate is sourced from PubChem (CID 11308535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).