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

C28H32ClN5O9S — CID 68770247

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

(3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid (PubChem CID 68770247) has the molecular formula C28H32ClN5O9S and a molecular weight of 650.11 g/mol. Its IUPAC name is (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid
• PubChem CID: 68770247
• Molecular Formula: C28H32ClN5O9S
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.16
• IUPAC Name: (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)[C@H](CC(=O)O)NCCCCC(=O)N(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C28H32ClN5O9S/c29-22-9-8-21(44-22)27(40)34(23(35)3-1-2-10-31-20(26(30)39)13-25(37)38)15-19-14-33(28(41)43-19)18-6-4-17(5-7-18)32-11-12-42-16-24(32)36/h4-9,19-20,31H,1-3,10-16H2,(H2,30,39)(H,37,38)/t19-,20+/m1/s1
• InChIKey: UMRINAZSDJSSEI-UXHICEINSA-N
• XLogP: 1.85
• TPSA: 188.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	1.85
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 (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid (CID 68770247) is (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is UMRINAZSDJSSEI-UXHICEINSA-N. The full InChI is InChI=1S/C28H32ClN5O9S/c29-22-9-8-21(44-22)27(40)34(23(35)3-1-2-10-31-20(26(30)39)13-25(37)38)15-19-14-33(28(41)43-19)18-6-4-17(5-7-18)32-11-12-42-16-24(32)36/h4-9,19-20,31H,1-3,10-16H2,(H2,30,39)(H,37,38)/t19-,20+/m1/s1.

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

(3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid has a molecular weight of 650.11 g/mol, XLogP of 1.85, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[[5-[(5-chlorothiophene-2-carbonyl)-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]amino]-5-oxopentyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 68770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).