(2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide

C33H42N6O5S — CID 162533725

About (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide

(2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide (PubChem CID 162533725) has the molecular formula C33H42N6O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide
• PubChem CID: 162533725
• Molecular Formula: C33H42N6O5S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.29
• IUPAC Name: (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C33H42N6O5S/c1-19(2)16-25(37-32(44)28(20(3)4)39-27(40)18-35-22-10-6-5-7-11-22)31(43)36-24(17-21-14-15-34-30(21)42)29(41)33-38-23-12-8-9-13-26(23)45-33/h5-13,19-21,24-25,28,35H,14-18H2,1-4H3,(H,34,42)(H,36,43)(H,37,44)(H,39,40)/t21-,24-,25-,28-/m1/s1
• InChIKey: PPHLPUPOOAKMQM-VGSCBBJJSA-N
• XLogP: 3.27
• TPSA: 158.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide (CID 162533725) is (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CNc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide?

The InChIKey is PPHLPUPOOAKMQM-VGSCBBJJSA-N. The full InChI is InChI=1S/C33H42N6O5S/c1-19(2)16-25(37-32(44)28(20(3)4)39-27(40)18-35-22-10-6-5-7-11-22)31(43)36-24(17-21-14-15-34-30(21)42)29(41)33-38-23-12-8-9-13-26(23)45-33/h5-13,19-21,24-25,28,35H,14-18H2,1-4H3,(H,34,42)(H,36,43)(H,37,44)(H,39,40)/t21-,24-,25-,28-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide?

(2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide has a molecular weight of 634.80 g/mol, XLogP of 3.27, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 162533725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).