S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate

C28H34ClN5O7S2 — CID 24850038

About S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate

S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate (PubChem CID 24850038) has the molecular formula C28H34ClN5O7S2 and a molecular weight of 652.20 g/mol. Its IUPAC name is S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate.

Molecular Properties

• Compound Name: S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate
• PubChem CID: 24850038
• Molecular Formula: C28H34ClN5O7S2
• Molecular Weight: 652.20 g/mol
• Exact Mass: 651.16
• IUPAC Name: S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate
• SMILES: CC(C)[C@@H](N)C(=O)SNCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C28H34ClN5O7S2/c1-17(2)25(30)27(38)43-31-11-3-4-23(35)34(26(37)21-9-10-22(29)42-21)15-20-14-33(28(39)41-20)19-7-5-18(6-8-19)32-12-13-40-16-24(32)36/h5-10,17,20,25,31H,3-4,11-16,30H2,1-2H3/t20-,25-/m1/s1
• InChIKey: KRMQCSYWRWOIFF-CJFMBICVSA-N
• XLogP: 3.29
• TPSA: 151.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.20
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate (CID 24850038) is S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate.

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

The canonical SMILES for S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate is CC(C)[C@@H](N)C(=O)SNCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1.

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

The InChIKey is KRMQCSYWRWOIFF-CJFMBICVSA-N. The full InChI is InChI=1S/C28H34ClN5O7S2/c1-17(2)25(30)27(38)43-31-11-3-4-23(35)34(26(37)21-9-10-22(29)42-21)15-20-14-33(28(39)41-20)19-7-5-18(6-8-19)32-12-13-40-16-24(32)36/h5-10,17,20,25,31H,3-4,11-16,30H2,1-2H3/t20-,25-/m1/s1.

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

S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate has a molecular weight of 652.20 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[4-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-4-oxobutyl]amino] (2R)-2-amino-3-methylbutanethioate is sourced from PubChem (CID 24850038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).