tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C30H46N4O8S — CID 18734803

About tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 18734803) has the molecular formula C30H46N4O8S and a molecular weight of 622.79 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 18734803
• Molecular Formula: C30H46N4O8S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.30
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H46N4O8S/c1-5-41-27(36)20-25(32-43(39,40)24-11-7-6-8-12-24)31-28(37)23-10-9-17-34(21-23)26(35)14-13-22-15-18-33(19-16-22)29(38)42-30(2,3)4/h6-8,11-12,22-23,25,32H,5,9-10,13-21H2,1-4H3,(H,31,37)/t23-,25?/m1/s1
• InChIKey: DXBMJEPYOBYXEL-XQZUBTRRSA-N
• XLogP: 3.03
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 18734803) is tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-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-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is DXBMJEPYOBYXEL-XQZUBTRRSA-N. The full InChI is InChI=1S/C30H46N4O8S/c1-5-41-27(36)20-25(32-43(39,40)24-11-7-6-8-12-24)31-28(37)23-10-9-17-34(21-23)26(35)14-13-22-15-18-33(19-16-22)29(38)42-30(2,3)4/h6-8,11-12,22-23,25,32H,5,9-10,13-21H2,1-4H3,(H,31,37)/t23-,25?/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 622.79 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[(1S)-1-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 18734803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).