tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C33H54N4O9 — CID 18734795

About tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 18734795) has the molecular formula C33H54N4O9 and a molecular weight of 650.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 18734795
• Molecular Formula: C33H54N4O9
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.39
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CC(=O)N[C@H](CC(=O)OC(C)C(=O)OC1CCCCC1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C33H54N4O9/c1-22(31(42)45-26-11-7-6-8-12-26)44-29(40)20-27(34-23(2)38)35-30(41)25-10-9-17-37(21-25)28(39)14-13-24-15-18-36(19-16-24)32(43)46-33(3,4)5/h22,24-27H,6-21H2,1-5H3,(H,34,38)(H,35,41)/t22?,25-,27+/m1/s1
• InChIKey: NYVIZXJLZIVXBT-FWTNCLOUSA-N
• XLogP: 3.43
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 18734795) is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CC(=O)N[C@H](CC(=O)OC(C)C(=O)OC1CCCCC1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is NYVIZXJLZIVXBT-FWTNCLOUSA-N. The full InChI is InChI=1S/C33H54N4O9/c1-22(31(42)45-26-11-7-6-8-12-26)44-29(40)20-27(34-23(2)38)35-30(41)25-10-9-17-37(21-25)28(39)14-13-24-15-18-36(19-16-24)32(43)46-33(3,4)5/h22,24-27H,6-21H2,1-5H3,(H,34,38)(H,35,41)/t22?,25-,27+/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 650.81 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-acetamido-3-(1-cyclohexyloxy-1-oxopropan-2-yl)oxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 18734795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).