tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate

C36H56N6O8 — CID 54364739

About tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 54364739) has the molecular formula C36H56N6O8 and a molecular weight of 700.88 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 54364739
• Molecular Formula: C36H56N6O8
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.42
• IUPAC Name: tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CN1CCC(CC(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2NC(=O)C2CCN(CC(=O)OCC)CC2)CC1
• InChI: InChI=1S/C36H56N6O8/c1-6-48-32(44)24-39-14-10-26(11-15-39)22-31(43)37-30-23-28(41-18-20-42(21-19-41)35(47)50-36(3,4)5)8-9-29(30)38-34(46)27-12-16-40(17-13-27)25-33(45)49-7-2/h8-9,23,26-27H,6-7,10-22,24-25H2,1-5H3,(H,37,43)(H,38,46)
• InChIKey: UOZIYBDWJBFCPL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 150.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	3.56
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 tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate (CID 54364739) is tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate is CCOC(=O)CN1CCC(CC(=O)Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2NC(=O)C2CCN(CC(=O)OCC)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is UOZIYBDWJBFCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N6O8/c1-6-48-32(44)24-39-14-10-26(11-15-39)22-31(43)37-30-23-28(41-18-20-42(21-19-41)35(47)50-36(3,4)5)8-9-29(30)38-34(46)27-12-16-40(17-13-27)25-33(45)49-7-2/h8-9,23,26-27H,6-7,10-22,24-25H2,1-5H3,(H,37,43)(H,38,46).

What are the key properties of tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 700.88 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54364739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).