tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

C33H58N4O8 — CID 18330140

About tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate

tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (PubChem CID 18330140) has the molecular formula C33H58N4O8 and a molecular weight of 638.85 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
• PubChem CID: 18330140
• Molecular Formula: C33H58N4O8
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.43
• IUPAC Name: tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)CCNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H58N4O8/c1-8-43-28(39)13-18-34-27(38)23-35-29(40)26(11-9-24-14-19-36(20-15-24)30(41)44-32(2,3)4)12-10-25-16-21-37(22-17-25)31(42)45-33(5,6)7/h24-26H,8-23H2,1-7H3,(H,34,38)(H,35,40)
• InChIKey: JAJFVGDXRFFMFO-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate (CID 18330140) is tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is CCOC(=O)CCNC(=O)CNC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)CCC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

The InChIKey is JAJFVGDXRFFMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N4O8/c1-8-43-28(39)13-18-34-27(38)23-35-29(40)26(11-9-24-14-19-36(20-15-24)30(41)44-32(2,3)4)12-10-25-16-21-37(22-17-25)31(42)45-33(5,6)7/h24-26H,8-23H2,1-7H3,(H,34,38)(H,35,40).

What are the key properties of tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate has a molecular weight of 638.85 g/mol, XLogP of 4.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[2-[(3-ethoxy-3-oxopropyl)amino]-2-oxoethyl]carbamoyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 18330140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).