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

C37H54N4O4 — CID 89006455

About (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006455) has the molecular formula C37H54N4O4 and a molecular weight of 618.86 g/mol. Its IUPAC name is (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89006455
• Molecular Formula: C37H54N4O4
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.41
• IUPAC Name: (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)N(C)CCCN(C)C)c3)c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C37H54N4O4/c1-23-31-20-30(37(31,4)5)21-32(23)38-35(43)34-33(24(2)42)25(3)45-41(34)22-26-12-9-13-27(18-26)28-14-10-15-29(19-28)36(44)40(8)17-11-16-39(6)7/h9-10,12-15,18-19,23-25,30-34,42H,11,16-17,20-22H2,1-8H3,(H,38,43)/t23-,24-,25-,30+,31-,32-,33+,34-/m0/s1
• InChIKey: GIGXYDGQDRWEEO-VGZQPVJVSA-N
• XLogP: 5.07
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89006455) is (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)N(C)CCCN(C)C)c3)c2)C[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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 GIGXYDGQDRWEEO-VGZQPVJVSA-N. The full InChI is InChI=1S/C37H54N4O4/c1-23-31-20-30(37(31,4)5)21-32(23)38-35(43)34-33(24(2)42)25(3)45-41(34)22-26-12-9-13-27(18-26)28-14-10-15-29(19-28)36(44)40(8)17-11-16-39(6)7/h9-10,12-15,18-19,23-25,30-34,42H,11,16-17,20-22H2,1-8H3,(H,38,43)/t23-,24-,25-,30+,31-,32-,33+,34-/m0/s1.

What are the key properties of (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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 618.86 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S)-2-[[3-[3-[3-(dimethylamino)propyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-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 89006455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).