(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide

C33H41N5O6S — CID 162533593

About (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide

(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide (PubChem CID 162533593) has the molecular formula C33H41N5O6S and a molecular weight of 635.79 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide
• PubChem CID: 162533593
• Molecular Formula: C33H41N5O6S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.28
• IUPAC Name: (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-32(43)28(20(3)4)38-27(39)18-44-22-10-6-5-7-11-22)31(42)35-24(17-21-14-15-34-30(21)41)29(40)33-37-23-12-8-9-13-26(23)45-33/h5-13,19-21,24-25,28H,14-18H2,1-4H3,(H,34,41)(H,35,42)(H,36,43)(H,38,39)/t21-,24-,25-,28-/m1/s1
• InChIKey: APIXGBAHHCHXMO-VGSCBBJJSA-N
• XLogP: 3.24
• TPSA: 155.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide?

The IUPAC name of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide (CID 162533593) is (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide.

What is the SMILES notation for (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide?

The canonical SMILES for (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide is CC(C)C[C@@H](NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)C)C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide?

The InChIKey is APIXGBAHHCHXMO-VGSCBBJJSA-N. The full InChI is InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-32(43)28(20(3)4)38-27(39)18-44-22-10-6-5-7-11-22)31(42)35-24(17-21-14-15-34-30(21)41)29(40)33-37-23-12-8-9-13-26(23)45-33/h5-13,19-21,24-25,28H,14-18H2,1-4H3,(H,34,41)(H,35,42)(H,36,43)(H,38,39)/t21-,24-,25-,28-/m1/s1.

What are the key properties of (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide?

(2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide has a molecular weight of 635.79 g/mol, XLogP of 3.24, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 162533593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).