(3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C37H49N5O4 — CID 89006472

About (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006472) has the molecular formula C37H49N5O4 and a molecular weight of 627.83 g/mol. Its IUPAC name is (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89006472
• Molecular Formula: C37H49N5O4
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.38
• IUPAC Name: (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](C)ON2Cc2cccc(-c3cccc(C(=O)NCCCn4ccnc4)c3)c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C37H49N5O4/c1-23-31-19-30(37(31,4)5)20-32(23)40-36(45)34-33(24(2)43)25(3)46-42(34)21-26-9-6-10-27(17-26)28-11-7-12-29(18-28)35(44)39-13-8-15-41-16-14-38-22-41/h6-7,9-12,14,16-18,22-25,30-34,43H,8,13,15,19-21H2,1-5H3,(H,39,44)(H,40,45)/t23-,24-,25-,30+,31-,32-,33+,34-/m0/s1
• InChIKey: FCJSPPLLWYSUEI-VGZQPVJVSA-N
• XLogP: 5.06
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89006472) is (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

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

The canonical SMILES for (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](C)ON2Cc2cccc(-c3cccc(C(=O)NCCCn4ccnc4)c3)c2)C[C@H]2C[C@@H]1C2(C)C.

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

The InChIKey is FCJSPPLLWYSUEI-VGZQPVJVSA-N. The full InChI is InChI=1S/C37H49N5O4/c1-23-31-19-30(37(31,4)5)20-32(23)40-36(45)34-33(24(2)43)25(3)46-42(34)21-26-9-6-10-27(17-26)28-11-7-12-29(18-28)35(44)39-13-8-15-41-16-14-38-22-41/h6-7,9-12,14,16-18,22-25,30-34,43H,8,13,15,19-21H2,1-5H3,(H,39,44)(H,40,45)/t23-,24-,25-,30+,31-,32-,33+,34-/m0/s1.

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

(3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 627.83 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-(3-imidazol-1-ylpropylcarbamoyl)phenyl]phenyl]methyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89006472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).