cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate

C24H25ClF2N4O7S — CID 87868465

About cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate

cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 87868465) has the molecular formula C24H25ClF2N4O7S and a molecular weight of 587.00 g/mol. Its IUPAC name is cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 87868465
• Molecular Formula: C24H25ClF2N4O7S
• Molecular Weight: 587.00 g/mol
• Exact Mass: 586.11
• IUPAC Name: cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
• SMILES: O=C(N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N(OC(F)F)c1ccc(N2CCOCC2=O)cc1)OC1CCC1
• InChI: InChI=1S/C24H25ClF2N4O7S/c25-19-9-8-18(39-19)21(33)28-12-17(29-24(35)37-16-2-1-3-16)22(34)31(38-23(26)27)15-6-4-14(5-7-15)30-10-11-36-13-20(30)32/h4-9,16-17,23H,1-3,10-13H2,(H,28,33)(H,29,35)/t17-/m0/s1
• InChIKey: LBSOZSQQSXHIPR-KRWDZBQOSA-N
• XLogP: 3.33
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.00
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 87868465) is cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N(OC(F)F)c1ccc(N2CCOCC2=O)cc1)OC1CCC1.

What is the InChIKey of cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LBSOZSQQSXHIPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25ClF2N4O7S/c25-19-9-8-18(39-19)21(33)28-12-17(29-24(35)37-16-2-1-3-16)22(34)31(38-23(26)27)15-6-4-14(5-7-15)30-10-11-36-13-20(30)32/h4-9,16-17,23H,1-3,10-13H2,(H,28,33)(H,29,35)/t17-/m0/s1.

What are the key properties of cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate?

cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 587.00 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-[N-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87868465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).