tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate

C37H53N3O7 — CID 69238020

About tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 69238020) has the molecular formula C37H53N3O7 and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
• PubChem CID: 69238020
• Molecular Formula: C37H53N3O7
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.39
• IUPAC Name: tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate
• SMILES: COCCCCC1(CNC(=O)[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)CN(C(=O)OC(C)(C)C)C2)c2ccccc2Oc2ccccc21
• InChI: InChI=1S/C37H53N3O7/c1-25(2)19-28(23-41)39-34(43)27-20-26(21-40(22-27)35(44)47-36(3,4)5)33(42)38-24-37(17-11-12-18-45-6)29-13-7-9-15-31(29)46-32-16-10-8-14-30(32)37/h7-10,13-16,25-28,41H,11-12,17-24H2,1-6H3,(H,38,42)(H,39,43)/t26-,27+,28+/m0/s1
• InChIKey: AJVKTRUYRPAUDD-UPRLRBBYSA-N
• XLogP: 5.41
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 69238020) is tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate is COCCCCC1(CNC(=O)[C@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)CN(C(=O)OC(C)(C)C)C2)c2ccccc2Oc2ccccc21.

What is the InChIKey of tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?

The InChIKey is AJVKTRUYRPAUDD-UPRLRBBYSA-N. The full InChI is InChI=1S/C37H53N3O7/c1-25(2)19-28(23-41)39-34(43)27-20-26(21-40(22-27)35(44)47-36(3,4)5)33(42)38-24-37(17-11-12-18-45-6)29-13-7-9-15-31(29)46-32-16-10-8-14-30(32)37/h7-10,13-16,25-28,41H,11-12,17-24H2,1-6H3,(H,38,42)(H,39,43)/t26-,27+,28+/m0/s1.

What are the key properties of tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate?

tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-[[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-5-[[9-(4-methoxybutyl)xanthen-9-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69238020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).