ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate

C31H45N5O8 — CID 162717162

About ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate

ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate (PubChem CID 162717162) has the molecular formula C31H45N5O8 and a molecular weight of 615.73 g/mol. Its IUPAC name is ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate
• PubChem CID: 162717162
• Molecular Formula: C31H45N5O8
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.33
• IUPAC Name: ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCCCC1)C(=O)Nc1ccc2c(c1)nc(C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H45N5O8/c1-29(2,3)42-26(39)24-33-20-17-19(13-14-22(20)36(24)28(41)44-31(7,8)9)32-25(38)21(34-27(40)43-30(4,5)6)18-23(37)35-15-11-10-12-16-35/h13-14,17,21H,10-12,15-16,18H2,1-9H3,(H,32,38)(H,34,40)/t21-/m0/s1
• InChIKey: XWGUHLZKEVHAME-NRFANRHFSA-N
• XLogP: 5.01
• TPSA: 158.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate?

The IUPAC name of ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate (CID 162717162) is ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCCCC1)C(=O)Nc1ccc2c(c1)nc(C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate?

The InChIKey is XWGUHLZKEVHAME-NRFANRHFSA-N. The full InChI is InChI=1S/C31H45N5O8/c1-29(2,3)42-26(39)24-33-20-17-19(13-14-22(20)36(24)28(41)44-31(7,8)9)32-25(38)21(34-27(40)43-30(4,5)6)18-23(37)35-15-11-10-12-16-35/h13-14,17,21H,10-12,15-16,18H2,1-9H3,(H,32,38)(H,34,40)/t21-/m0/s1.

What are the key properties of ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate?

ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate has a molecular weight of 615.73 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate is sourced from PubChem (CID 162717162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).