methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate

C25H32FN3O5S — CID 90065299

About methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate

methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate (PubChem CID 90065299) has the molecular formula C25H32FN3O5S and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate
• PubChem CID: 90065299
• Molecular Formula: C25H32FN3O5S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.20
• IUPAC Name: methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate
• SMILES: COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)sc1-c1cccc(F)c1O
• InChI: InChI=1S/C25H32FN3O5S/c1-15(29(17-8-9-17)24(31)20-14-27-11-12-34-20)21-13-16(5-4-10-28-25(32)33-2)23(35-21)18-6-3-7-19(26)22(18)30/h3,6-7,13,15,17,20,27,30H,4-5,8-12,14H2,1-2H3,(H,28,32)/t15-,20-/m1/s1
• InChIKey: LZSDJSMVLATLDW-FOIQADDNSA-N
• XLogP: 3.59
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	3.59
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 methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate?

The IUPAC name of methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate (CID 90065299) is methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate.

What is the SMILES notation for methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate?

The canonical SMILES for methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)sc1-c1cccc(F)c1O.

What is the InChIKey of methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate?

The InChIKey is LZSDJSMVLATLDW-FOIQADDNSA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-15(29(17-8-9-17)24(31)20-14-27-11-12-34-20)21-13-16(5-4-10-28-25(32)33-2)23(35-21)18-6-3-7-19(26)22(18)30/h3,6-7,13,15,17,20,27,30H,4-5,8-12,14H2,1-2H3,(H,28,32)/t15-,20-/m1/s1.

What are the key properties of methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate?

methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate has a molecular weight of 505.61 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-2-(3-fluoro-2-hydroxyphenyl)thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 90065299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).