(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid

C34H37F2N3O6 — CID 10793952

About (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid

(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 10793952) has the molecular formula C34H37F2N3O6 and a molecular weight of 621.68 g/mol. Its IUPAC name is (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid
• PubChem CID: 10793952
• Molecular Formula: C34H37F2N3O6
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.27
• IUPAC Name: (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid
• SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
• InChI: InChI=1S/C34H37F2N3O6/c1-34(15-22-16-37-27-5-3-2-4-25(22)27,38-33(43)45-30-20-9-18-8-19(11-20)12-21(30)10-18)32(42)39-17-24(14-28(39)31(40)41)44-29-7-6-23(35)13-26(29)36/h2-7,13,16,18-21,24,28,30,37H,8-12,14-15,17H2,1H3,(H,38,43)(H,40,41)/t18?,19?,20?,21?,24-,28-,30?,34-/m1/s1
• InChIKey: WXEZVXRUAQPIJB-VGIXQKKKSA-N
• XLogP: 5.43
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid (CID 10793952) is (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O.

What is the InChIKey of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid?

The InChIKey is WXEZVXRUAQPIJB-VGIXQKKKSA-N. The full InChI is InChI=1S/C34H37F2N3O6/c1-34(15-22-16-37-27-5-3-2-4-25(22)27,38-33(43)45-30-20-9-18-8-19(11-20)12-21(30)10-18)32(42)39-17-24(14-28(39)31(40)41)44-29-7-6-23(35)13-26(29)36/h2-7,13,16,18-21,24,28,30,37H,8-12,14-15,17H2,1H3,(H,38,43)(H,40,41)/t18?,19?,20?,21?,24-,28-,30?,34-/m1/s1.

What are the key properties of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid?

(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 621.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10793952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).