(3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C47H68N4O4 — CID 66612690

About (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 66612690) has the molecular formula C47H68N4O4 and a molecular weight of 753.09 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 66612690
• Molecular Formula: C47H68N4O4
• Molecular Weight: 753.09 g/mol
• Exact Mass: 752.52
• IUPAC Name: (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2O[C@@H](CO)[C@@H](C(C)C)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1)Cc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C47H68N4O4/c1-31(2)22-38(29-49(8)9)50(28-36-18-13-14-21-42(36)54-39-19-11-10-12-20-39)26-34-16-15-17-35(23-34)27-51-45(44(32(3)4)43(30-52)55-51)46(53)48-41-25-37-24-40(33(41)5)47(37,6)7/h10-21,23,31-33,37-38,40-41,43-45,52H,22,24-30H2,1-9H3,(H,48,53)/t33-,37+,38-,40-,41-,43-,44+,45-/m0/s1
• InChIKey: TUZDGIWKOXNMQY-QHSQAHHOSA-N
• XLogP: 8.39
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.09
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 66612690) is (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-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,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC(C)C[C@@H](CN(C)C)N(Cc1cccc(CN2O[C@@H](CO)[C@@H](C(C)C)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1)Cc1ccccc1Oc1ccccc1.

What is the InChIKey of (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is TUZDGIWKOXNMQY-QHSQAHHOSA-N. The full InChI is InChI=1S/C47H68N4O4/c1-31(2)22-38(29-49(8)9)50(28-36-18-13-14-21-42(36)54-39-19-11-10-12-20-39)26-34-16-15-17-35(23-34)27-51-45(44(32(3)4)43(30-52)55-51)46(53)48-41-25-37-24-40(33(41)5)47(37,6)7/h10-21,23,31-33,37-38,40-41,43-45,52H,22,24-30H2,1-9H3,(H,48,53)/t33-,37+,38-,40-,41-,43-,44+,45-/m0/s1.

What are the key properties of (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-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 753.09 g/mol, XLogP of 8.39, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2-[[3-[[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]-[(2-phenoxyphenyl)methyl]amino]methyl]phenyl]methyl]-5-(hydroxymethyl)-4-propan-2-yl-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 66612690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).