(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

C29H32N4O4S — CID 71739852

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (PubChem CID 71739852) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
• PubChem CID: 71739852
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C29H32N4O4S/c1-18(2)16-23(31-25(34)13-12-19-8-4-3-5-9-19)28(37)32-22(17-20-14-15-30-27(20)36)26(35)29-33-21-10-6-7-11-24(21)38-29/h3-13,18,20,22-23H,14-17H2,1-2H3,(H,30,36)(H,31,34)(H,32,37)/b13-12+/t20-,22-,23-/m0/s1
• InChIKey: QDRCGHXOZNVPFX-TVVIERGWSA-N
• XLogP: 3.73
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (CID 71739852) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?

The InChIKey is QDRCGHXOZNVPFX-TVVIERGWSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-18(2)16-23(31-25(34)13-12-19-8-4-3-5-9-19)28(37)32-22(17-20-14-15-30-27(20)36)26(35)29-33-21-10-6-7-11-24(21)38-29/h3-13,18,20,22-23H,14-17H2,1-2H3,(H,30,36)(H,31,34)(H,32,37)/b13-12+/t20-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide has a molecular weight of 532.67 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is sourced from PubChem (CID 71739852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).