(3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C100H144N10O13 — CID 123531877

About (3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 123531877) has the molecular formula C100H144N10O13 and a molecular weight of 1694.31 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 123531877
• Molecular Formula: C100H144N10O13
• Molecular Weight: 1694.31 g/mol
• Exact Mass: 1693.09
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CC[C@@H](Cc2ccccc2)CN(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(NC(=O)C(C)C)cc(C(=O)N[C@@H](CC(C)C)CN(C)C)c1
• InChI: InChI=1S/C56H77N5O6.C44H67N5O7/c1-36-48-30-45(56(48,3)4)31-49(36)58-55(65)52-51(37(2)63)50(35-62)67-61(52)33-42-21-16-22-47(53(42)66-9)43-26-40(23-24-41(32-59(5)6)25-38-17-12-10-13-18-38)27-44(29-43)54(64)57-46(34-60(7)8)28-39-19-14-11-15-20-39;1-24(2)15-33(22-48(9)10)46-42(53)30-16-29(17-32(18-30)45-41(52)25(3)4)34-14-12-13-28(40(34)55-11)21-49-39(38(27(6)51)37(23-50)56-49)43(54)47-36-20-31-19-35(26(36)5)44(31,7)8/h10-22,26-27,29,36-37,41,45-46,48-52,62-63H,23-25,28,30-35H2,1-9H3,(H,57,64)(H,58,65);12-14,16-18,24-27,31,33,35-39,50-51H,15,19-23H2,1-11H3,(H,45,52)(H,46,53)(H,47,54)/t36-,37-,41-,45+,46-,48-,49-,50-,51+,52-;26-,27-,31+,33-,35-,36-,37-,38+,39-/m00/s1
• InChIKey: VXMUYOYXXADXDT-YOVNSFSNSA-N
• XLogP: 12.60
• TPSA: 279.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1694.31
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 123531877) is (3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CC[C@@H](Cc2ccccc2)CN(C)C)cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(NC(=O)C(C)C)cc(C(=O)N[C@@H](CC(C)C)CN(C)C)c1.

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

The InChIKey is VXMUYOYXXADXDT-YOVNSFSNSA-N. The full InChI is InChI=1S/C56H77N5O6.C44H67N5O7/c1-36-48-30-45(56(48,3)4)31-49(36)58-55(65)52-51(37(2)63)50(35-62)67-61(52)33-42-21-16-22-47(53(42)66-9)43-26-40(23-24-41(32-59(5)6)25-38-17-12-10-13-18-38)27-44(29-43)54(64)57-46(34-60(7)8)28-39-19-14-11-15-20-39;1-24(2)15-33(22-48(9)10)46-42(53)30-16-29(17-32(18-30)45-41(52)25(3)4)34-14-12-13-28(40(34)55-11)21-49-39(38(27(6)51)37(23-50)56-49)43(54)47-36-20-31-19-35(26(36)5)44(31,7)8/h10-22,26-27,29,36-37,41,45-46,48-52,62-63H,23-25,28,30-35H2,1-9H3,(H,57,64)(H,58,65);12-14,16-18,24-27,31,33,35-39,50-51H,15,19-23H2,1-11H3,(H,45,52)(H,46,53)(H,47,54)/t36-,37-,41-,45+,46-,48-,49-,50-,51+,52-;26-,27-,31+,33-,35-,36-,37-,38+,39-/m00/s1.

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

(3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 1694.31 g/mol, XLogP of 12.60, 37 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[(3S)-3-benzyl-4-(dimethylamino)butyl]-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-(2-methylpropanoylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 123531877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).