tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C28H44N4O7 — CID 70094440

About tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 70094440) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 70094440
• Molecular Formula: C28H44N4O7
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.32
• IUPAC Name: tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@H](Cc1cc(C)no1)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C28H44N4O7/c1-6-37-26(35)23(17-22-16-19(2)30-39-22)29-25(34)21-8-7-13-32(18-21)24(33)10-9-20-11-14-31(15-12-20)27(36)38-28(3,4)5/h16,20-21,23H,6-15,17-18H2,1-5H3,(H,29,34)/t21-,23+/m1/s1
• InChIKey: UNLBZORGTPBAQG-GGAORHGYSA-N
• XLogP: 3.24
• TPSA: 131.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 70094440) is tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCOC(=O)[C@H](Cc1cc(C)no1)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-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is UNLBZORGTPBAQG-GGAORHGYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-6-37-26(35)23(17-22-16-19(2)30-39-22)29-25(34)21-8-7-13-32(18-21)24(33)10-9-20-11-14-31(15-12-20)27(36)38-28(3,4)5/h16,20-21,23H,6-15,17-18H2,1-5H3,(H,29,34)/t21-,23+/m1/s1.

What are the key properties of tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-3-(3-methyl-1,2-oxazol-5-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70094440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).