(3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C44H67N5O6 — CID 59560757

About (3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 59560757) has the molecular formula C44H67N5O6 and a molecular weight of 762.05 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 59560757
• Molecular Formula: C44H67N5O6
• Molecular Weight: 762.05 g/mol
• Exact Mass: 761.51
• IUPAC Name: (3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC(C)C[C@@H](CN1CCCC1)N(Cc1cccc(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)c1)Cc1ccccc1OCC(N)=O
• InChI: InChI=1S/C44H67N5O6/c1-28(2)18-35(25-47-16-9-10-17-47)48(24-33-14-7-8-15-38(33)54-27-40(45)52)22-31-12-11-13-32(19-31)23-49-42(41(30(4)51)39(26-50)55-49)43(53)46-37-21-34-20-36(29(37)3)44(34,5)6/h7-8,11-15,19,28-30,34-37,39,41-42,50-51H,9-10,16-18,20-27H2,1-6H3,(H2,45,52)(H,46,53)/t29-,30-,34-,35-,36+,37-,39-,41+,42-/m0/s1
• InChIKey: QDWRJPZHZIRAIP-XYFMHLKASA-N
• XLogP: 4.72
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.05
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 59560757) is (3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC(C)C[C@@H](CN1CCCC1)N(Cc1cccc(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)c1)Cc1ccccc1OCC(N)=O.

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

The InChIKey is QDWRJPZHZIRAIP-XYFMHLKASA-N. The full InChI is InChI=1S/C44H67N5O6/c1-28(2)18-35(25-47-16-9-10-17-47)48(24-33-14-7-8-15-38(33)54-27-40(45)52)22-31-12-11-13-32(19-31)23-49-42(41(30(4)51)39(26-50)55-49)43(53)46-37-21-34-20-36(29(37)3)44(34,5)6/h7-8,11-15,19,28-30,34-37,39,41-42,50-51H,9-10,16-18,20-27H2,1-6H3,(H2,45,52)(H,46,53)/t29-,30-,34-,35-,36+,37-,39-,41+,42-/m0/s1.

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

(3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 762.05 g/mol, XLogP of 4.72, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[[[2-(2-amino-2-oxoethoxy)phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 59560757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).