2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid

C44H66N4O7 — CID 59560715

About 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid

2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid (PubChem CID 59560715) has the molecular formula C44H66N4O7 and a molecular weight of 763.03 g/mol. Its IUPAC name is 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 59560715
• Molecular Formula: C44H66N4O7
• Molecular Weight: 763.03 g/mol
• Exact Mass: 762.49
• IUPAC Name: 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid
• 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(=O)O
• InChI: InChI=1S/C44H66N4O7/c1-28(2)18-35(25-46-16-9-10-17-46)47(24-33-14-7-8-15-38(33)54-27-40(51)52)22-31-12-11-13-32(19-31)23-48-42(41(30(4)50)39(26-49)55-48)43(53)45-37-21-34-20-36(29(37)3)44(34,5)6/h7-8,11-15,19,28-30,34-37,39,41-42,49-50H,9-10,16-18,20-27H2,1-6H3,(H,45,53)(H,51,52)/t29-,30-,34-,35-,36+,37-,39-,41+,42-/m0/s1
• InChIKey: FXJKXQQMEYALMP-XYFMHLKASA-N
• XLogP: 5.32
• TPSA: 135.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid (CID 59560715) is 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid 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(=O)O.

What is the InChIKey of 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid?

The InChIKey is FXJKXQQMEYALMP-XYFMHLKASA-N. The full InChI is InChI=1S/C44H66N4O7/c1-28(2)18-35(25-46-16-9-10-17-46)47(24-33-14-7-8-15-38(33)54-27-40(51)52)22-31-12-11-13-32(19-31)23-48-42(41(30(4)50)39(26-49)55-48)43(53)45-37-21-34-20-36(29(37)3)44(34,5)6/h7-8,11-15,19,28-30,34-37,39,41-42,49-50H,9-10,16-18,20-27H2,1-6H3,(H,45,53)(H,51,52)/t29-,30-,34-,35-,36+,37-,39-,41+,42-/m0/s1.

What are the key properties of 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid?

2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid has a molecular weight of 763.03 g/mol, XLogP of 5.32, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]phenyl]methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59560715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).