(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C45H63FN6O5 — CID 58419709

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419709) has the molecular formula C45H63FN6O5 and a molecular weight of 787.03 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58419709
• Molecular Formula: C45H63FN6O5
• Molecular Weight: 787.03 g/mol
• Exact Mass: 786.48
• IUPAC Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(-c2cc(C(=O)N[C@@H](Cc3ccccc3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C45H63FN6O5/c1-26-36-21-31(45(36,3)4)22-38(26)49-44(55)41-40(27(2)53)39(23-47)57-52(41)25-35-37(46)16-15-34(42(35)56-9)29-18-30(20-33(19-29)51(7)8)43(54)48-32(24-50(5)6)17-28-13-11-10-12-14-28/h10-16,18-20,26-27,31-32,36,38-41,53H,17,21-25,47H2,1-9H3,(H,48,54)(H,49,55)/t26-,27-,31-,32-,36+,38-,39-,40+,41-/m0/s1
• InChIKey: IKILOPYWCBWFIK-BAEQAHIDSA-N
• XLogP: 5.10
• TPSA: 132.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419709) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(-c2cc(C(=O)N[C@@H](Cc3ccccc3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is IKILOPYWCBWFIK-BAEQAHIDSA-N. The full InChI is InChI=1S/C45H63FN6O5/c1-26-36-21-31(45(36,3)4)22-38(26)49-44(55)41-40(27(2)53)39(23-47)57-52(41)25-35-37(46)16-15-34(42(35)56-9)29-18-30(20-33(19-29)51(7)8)43(54)48-32(24-50(5)6)17-28-13-11-10-12-14-28/h10-16,18-20,26-27,31-32,36,38-41,53H,17,21-25,47H2,1-9H3,(H,48,54)(H,49,55)/t26-,27-,31-,32-,36+,38-,39-,40+,41-/m0/s1.

What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 787.03 g/mol, XLogP of 5.10, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).