3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid

C33H38F2N2O6 — CID 57487404

About 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid

3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid (PubChem CID 57487404) has the molecular formula C33H38F2N2O6 and a molecular weight of 596.67 g/mol. Its IUPAC name is 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid
• PubChem CID: 57487404
• Molecular Formula: C33H38F2N2O6
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.27
• IUPAC Name: 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid
• SMILES: CCc1cccc(CN(C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H38F2N2O6/c1-6-21-8-7-9-22(12-21)18-37(32(42)43-33(3,4)5)19-29(38)28(15-23-13-26(34)17-27(35)14-23)36-30(39)24-10-20(2)11-25(16-24)31(40)41/h7-14,16-17,28-29,38H,6,15,18-19H2,1-5H3,(H,36,39)(H,40,41)/t28-,29-/m0/s1
• InChIKey: NZDXWTIWCSCOLR-VMPREFPWSA-N
• XLogP: 5.67
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?

The IUPAC name of 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid (CID 57487404) is 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?

The canonical SMILES for 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid is CCc1cccc(CN(C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)C(=O)OC(C)(C)C)c1.

What is the InChIKey of 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?

The InChIKey is NZDXWTIWCSCOLR-VMPREFPWSA-N. The full InChI is InChI=1S/C33H38F2N2O6/c1-6-21-8-7-9-22(12-21)18-37(32(42)43-33(3,4)5)19-29(38)28(15-23-13-26(34)17-27(35)14-23)36-30(39)24-10-20(2)11-25(16-24)31(40)41/h7-14,16-17,28-29,38H,6,15,18-19H2,1-5H3,(H,36,39)(H,40,41)/t28-,29-/m0/s1.

What are the key properties of 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?

3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid has a molecular weight of 596.67 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 57487404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).