(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C38H47F2N3O5 — CID 170047236

About (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170047236) has the molecular formula C38H47F2N3O5 and a molecular weight of 663.81 g/mol. Its IUPAC name is (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170047236
• Molecular Formula: C38H47F2N3O5
• Molecular Weight: 663.81 g/mol
• Exact Mass: 663.35
• IUPAC Name: (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)CO)c2cc(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc(C(F)F)c3)ccc21
• InChI: InChI=1S/C38H47F2N3O5/c1-9-43-31-13-12-24(19-28(31)29(20-38(7,8)21-44)33(43)27-11-10-14-41-32(27)22(2)3)25-15-23(16-26(18-25)34(39)40)17-30(35(45)46)42-36(47)48-37(4,5)6/h10-16,18-19,22,30,34,44H,9,17,20-21H2,1-8H3,(H,42,47)(H,45,46)/t30-/m0/s1
• InChIKey: GZCCOCUZAOEWJQ-PMERELPUSA-N
• XLogP: 8.53
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.81
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170047236) is (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)CO)c2cc(-c3cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc(C(F)F)c3)ccc21.

What is the InChIKey of (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is GZCCOCUZAOEWJQ-PMERELPUSA-N. The full InChI is InChI=1S/C38H47F2N3O5/c1-9-43-31-13-12-24(19-28(31)29(20-38(7,8)21-44)33(43)27-11-10-14-41-32(27)22(2)3)25-15-23(16-26(18-25)34(39)40)17-30(35(45)46)42-36(47)48-37(4,5)6/h10-16,18-19,22,30,34,44H,9,17,20-21H2,1-8H3,(H,42,47)(H,45,46)/t30-/m0/s1.

What are the key properties of (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 663.81 g/mol, XLogP of 8.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-(difluoromethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170047236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).