tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate

C33H54N4O8 — CID 89008836

About tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 89008836) has the molecular formula C33H54N4O8 and a molecular weight of 634.82 g/mol. Its IUPAC name is tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 89008836
• Molecular Formula: C33H54N4O8
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.39
• IUPAC Name: tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCCCON(C(=O)OC(C)(C)C)C1CCC(C(=O)N[C@H](C)CCN(C)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H54N4O8/c1-10-11-21-43-37(31(41)45-33(6,7)8)26-17-18-27(36(22-26)30(40)44-32(3,4)5)28(38)34-24(2)19-20-35(9)29(39)42-23-25-15-13-12-14-16-25/h12-16,24,26-27H,10-11,17-23H2,1-9H3,(H,34,38)/t24-,26?,27?/m1/s1
• InChIKey: ACVWVSXIQIYLTM-YXKBGSERSA-N
• XLogP: 5.89
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 89008836) is tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate is CCCCON(C(=O)OC(C)(C)C)C1CCC(C(=O)N[C@H](C)CCN(C)C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is ACVWVSXIQIYLTM-YXKBGSERSA-N. The full InChI is InChI=1S/C33H54N4O8/c1-10-11-21-43-37(31(41)45-33(6,7)8)26-17-18-27(36(22-26)30(40)44-32(3,4)5)28(38)34-24(2)19-20-35(9)29(39)42-23-25-15-13-12-14-16-25/h12-16,24,26-27H,10-11,17-23H2,1-9H3,(H,34,38)/t24-,26?,27?/m1/s1.

What are the key properties of tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 634.82 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[butoxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[(2R)-4-[methyl(phenylmethoxycarbonyl)amino]butan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 89008836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).