tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate

C30H47FN2O7 — CID 53340873

About tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate

tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate (PubChem CID 53340873) has the molecular formula C30H47FN2O7 and a molecular weight of 566.71 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
• PubChem CID: 53340873
• Molecular Formula: C30H47FN2O7
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.34
• IUPAC Name: tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate
• SMILES: COCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C
• InChI: InChI=1S/C30H47FN2O7/c1-18(2)20(15-27(34)32-23-11-10-21(31)16-25(23)38-13-9-12-37-8)14-24(33-29(36)40-30(5,6)7)26-17-22(19(3)4)28(35)39-26/h10-11,16,18-20,22,24,26H,9,12-15,17H2,1-8H3,(H,32,34)(H,33,36)/t20-,22+,24+,26-/m1/s1
• InChIKey: UBBNMFZTYOQEMJ-GRTAZNFBSA-N
• XLogP: 5.71
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate (CID 53340873) is tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate is COCCCOc1cc(F)ccc1NC(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[C@@H](C(C)C)C(=O)O1)C(C)C.

What is the InChIKey of tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

The InChIKey is UBBNMFZTYOQEMJ-GRTAZNFBSA-N. The full InChI is InChI=1S/C30H47FN2O7/c1-18(2)20(15-27(34)32-23-11-10-21(31)16-25(23)38-13-9-12-37-8)14-24(33-29(36)40-30(5,6)7)26-17-22(19(3)4)28(35)39-26/h10-11,16,18-20,22,24,26H,9,12-15,17H2,1-8H3,(H,32,34)(H,33,36)/t20-,22+,24+,26-/m1/s1.

What are the key properties of tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate?

tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate has a molecular weight of 566.71 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-5-[4-fluoro-2-(3-methoxypropoxy)anilino]-5-oxo-1-[(2R,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpentyl]carbamate is sourced from PubChem (CID 53340873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).