(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C35H56N6O5S — CID 11664711

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 11664711) has the molecular formula C35H56N6O5S and a molecular weight of 672.94 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 11664711
• Molecular Formula: C35H56N6O5S
• Molecular Weight: 672.94 g/mol
• Exact Mass: 672.40
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(N3CCN(C(=S)NCCN4CCOCC4)CC3)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C
• InChI: InChI=1S/C35H56N6O5S/c1-23-28-19-26(35(28,3)4)20-29(23)37-33(44)32-31(24(2)43)30(22-42)46-41(32)21-25-6-5-7-27(18-25)39-10-12-40(13-11-39)34(47)36-8-9-38-14-16-45-17-15-38/h5-7,18,23-24,26,28-32,42-43H,8-17,19-22H2,1-4H3,(H,36,47)(H,37,44)/t23-,24+,26?,28?,29+,30+,31-,32+/m1/s1
• InChIKey: QPOGSADFKPAYQL-BUEWNTPXSA-N
• XLogP: 1.68
• TPSA: 113.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.94
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 11664711) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(N3CCN(C(=S)NCCN4CCOCC4)CC3)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@H]1C)C2(C)C.

What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is QPOGSADFKPAYQL-BUEWNTPXSA-N. The full InChI is InChI=1S/C35H56N6O5S/c1-23-28-19-26(35(28,3)4)20-29(23)37-33(44)32-31(24(2)43)30(22-42)46-41(32)21-25-6-5-7-27(18-25)39-10-12-40(13-11-39)34(47)36-8-9-38-14-16-45-17-15-38/h5-7,18,23-24,26,28-32,42-43H,8-17,19-22H2,1-4H3,(H,36,47)(H,37,44)/t23-,24+,26?,28?,29+,30+,31-,32+/m1/s1.

What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 672.94 g/mol, XLogP of 1.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-(2-morpholin-4-ylethylcarbamothioyl)piperazin-1-yl]phenyl]methyl]-N-[(2R,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 11664711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).