ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

C32H47N5O8 — CID 78046826

About ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (PubChem CID 78046826) has the molecular formula C32H47N5O8 and a molecular weight of 629.76 g/mol. Its IUPAC name is ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
• PubChem CID: 78046826
• Molecular Formula: C32H47N5O8
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.34
• IUPAC Name: ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
• SMILES: Cc1ccc(-c2cn(CC(=O)NC(CC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)cc1
• InChI: InChI=1S/C32H47N5O8/c1-20-11-13-21(14-12-20)24-18-37(36-35-24)19-26(39)34-23(29(42)45-32(8,9)10)17-25(38)33-22(28(41)44-31(5,6)7)15-16-27(40)43-30(2,3)4/h11-14,18,22-23H,15-17,19H2,1-10H3,(H,33,38)(H,34,39)
• InChIKey: ZAQRFBFQRHPAEC-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 167.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

The IUPAC name of ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (CID 78046826) is ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

The canonical SMILES for ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is Cc1ccc(-c2cn(CC(=O)NC(CC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2)cc1.

What is the InChIKey of ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

The InChIKey is ZAQRFBFQRHPAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O8/c1-20-11-13-21(14-12-20)24-18-37(36-35-24)19-26(39)34-23(29(42)45-32(8,9)10)17-25(38)33-22(28(41)44-31(5,6)7)15-16-27(40)43-30(2,3)4/h11-14,18,22-23H,15-17,19H2,1-10H3,(H,33,38)(H,34,39).

What are the key properties of ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 629.76 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[3-[[2-[4-(4-methylphenyl)triazol-1-yl]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 78046826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).