ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate

C32H59N3O8 — CID 157119983

About ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 157119983) has the molecular formula C32H59N3O8 and a molecular weight of 613.84 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate
• PubChem CID: 157119983
• Molecular Formula: C32H59N3O8
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.43
• IUPAC Name: ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate
• SMILES: CCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H59N3O8/c1-14-24(36)35(21-26(38)42-31(8,9)10)20-16-15-17-23(29(2,3)4)34-28(40)33-22(27(39)43-32(11,12)13)18-19-25(37)41-30(5,6)7/h22-23H,14-21H2,1-13H3,(H2,33,34,40)/t22-,23-/m0/s1
• InChIKey: ZXAAEYOXQTWCRE-GOTSBHOMSA-N
• XLogP: 5.28
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate (CID 157119983) is ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate is CCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate?

The InChIKey is ZXAAEYOXQTWCRE-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H59N3O8/c1-14-24(36)35(21-26(38)42-31(8,9)10)20-16-15-17-23(29(2,3)4)34-28(40)33-22(27(39)43-32(11,12)13)18-19-25(37)41-30(5,6)7/h22-23H,14-21H2,1-13H3,(H2,33,34,40)/t22-,23-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 613.84 g/mol, XLogP of 5.28, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-7-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propanoylamino]heptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 157119983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).