(2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C32H34N6O3S — CID 139930679

About (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 139930679) has the molecular formula C32H34N6O3S and a molecular weight of 583.74 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 139930679
• Molecular Formula: C32H34N6O3S
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.25
• IUPAC Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: [2H]CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccc(C=NN)c1)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C32H34N6O3S/c1-34-26(18-21-9-3-2-4-10-21)32(41)38-16-8-14-27(38)30(40)36-25(19-22-11-7-12-23(17-22)20-35-33)29(39)31-37-24-13-5-6-15-28(24)42-31/h2-7,9-13,15,17,20,25-27,34H,8,14,16,18-19,33H2,1H3,(H,36,40)/t25?,26-,27-/m0/s1/i1D
• InChIKey: FLDBTXQACMHRRD-PMROEFFKSA-N
• XLogP: 3.32
• TPSA: 129.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 139930679) is (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is [2H]CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccc(C=NN)c1)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is FLDBTXQACMHRRD-PMROEFFKSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-34-26(18-21-9-3-2-4-10-21)32(41)38-16-8-14-27(38)30(40)36-25(19-22-11-7-12-23(17-22)20-35-33)29(39)31-37-24-13-5-6-15-28(24)42-31/h2-7,9-13,15,17,20,25-27,34H,8,14,16,18-19,33H2,1H3,(H,36,40)/t25?,26-,27-/m0/s1/i1D.

What are the key properties of (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(1,3-benzothiazol-2-yl)-3-(3-methanehydrazonoylphenyl)-1-oxopropan-2-yl]-1-[(2S)-2-(deuteriomethylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139930679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).