(2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide

C28H32ClFN6O8S — CID 68506641

About (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide

(2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide (PubChem CID 68506641) has the molecular formula C28H32ClFN6O8S and a molecular weight of 667.12 g/mol. Its IUPAC name is (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide
• PubChem CID: 68506641
• Molecular Formula: C28H32ClFN6O8S
• Molecular Weight: 667.12 g/mol
• Exact Mass: 666.17
• IUPAC Name: (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide
• SMILES: NC(=O)C[C@H](NCCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2F)C(=O)O1)C(=O)c1ccc(Cl)s1)C(N)=O
• InChI: InChI=1S/C28H32ClFN6O8S/c29-22-7-6-21(45-22)27(41)36(24(38)3-1-2-8-33-19(26(32)40)12-23(31)37)14-17-13-35(28(42)44-17)20-5-4-16(11-18(20)30)34-9-10-43-15-25(34)39/h4-7,11,17,19,33H,1-3,8-10,12-15H2,(H2,31,37)(H2,32,40)/t17-,19+/m1/s1
• InChIKey: WQMKBGDQHMVRMC-MJGOQNOKSA-N
• XLogP: 1.39
• TPSA: 194.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.12
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide (CID 68506641) is (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide is NC(=O)C[C@H](NCCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2F)C(=O)O1)C(=O)c1ccc(Cl)s1)C(N)=O.

What is the InChIKey of (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide?

The InChIKey is WQMKBGDQHMVRMC-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H32ClFN6O8S/c29-22-7-6-21(45-22)27(41)36(24(38)3-1-2-8-33-19(26(32)40)12-23(31)37)14-17-13-35(28(42)44-17)20-5-4-16(11-18(20)30)34-9-10-43-15-25(34)39/h4-7,11,17,19,33H,1-3,8-10,12-15H2,(H2,31,37)(H2,32,40)/t17-,19+/m1/s1.

What are the key properties of (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide?

(2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide has a molecular weight of 667.12 g/mol, XLogP of 1.39, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]butanediamide is sourced from PubChem (CID 68506641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).