(2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C29H32N6O3S — CID 143177205

About (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 143177205) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143177205
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)N[C@@H](c1cccc2ccccc12)C(O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1
• InChI: InChI=1S/C29H32N6O3S/c1-18(30-2)26(36)31-25(22-15-8-13-19-10-6-7-14-21(19)22)29(38)35-17-9-16-23(35)27(37)32-28-24(33-34-39-28)20-11-4-3-5-12-20/h3-8,10-15,18,23,25,29-30,38H,9,16-17H2,1-2H3,(H,31,36)(H,32,37)/t18?,23-,25-,29?/m0/s1
• InChIKey: RLHAJMDSIUDAJO-NTYIDSOISA-N
• XLogP: 3.55
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 143177205) is (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CNC(C)C(=O)N[C@@H](c1cccc2ccccc12)C(O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1.

What is the InChIKey of (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is RLHAJMDSIUDAJO-NTYIDSOISA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18(30-2)26(36)31-25(22-15-8-13-19-10-6-7-14-21(19)22)29(38)35-17-9-16-23(35)27(37)32-28-24(33-34-39-28)20-11-4-3-5-12-20/h3-8,10-15,18,23,25,29-30,38H,9,16-17H2,1-2H3,(H,31,36)(H,32,37)/t18?,23-,25-,29?/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-hydroxy-2-[2-(methylamino)propanoylamino]-2-naphthalen-1-ylethyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143177205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).