(2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C30H31N5O3S — CID 161285000

About (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 161285000) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• PubChem CID: 161285000
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
• SMILES: CCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C30H31N5O3S/c1-3-19(2)27(36)31-26(23-16-9-14-20-11-7-8-15-22(20)23)30(38)35-18-10-17-24(35)28(37)32-29-25(33-34-39-29)21-12-5-4-6-13-21/h4-9,11-16,19,24,26H,3,10,17-18H2,1-2H3,(H,31,36)(H,32,37)/t19?,24-,26-/m0/s1
• InChIKey: CQNVPWDFFYYIQO-HFKVKABFSA-N
• XLogP: 5.19
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 161285000) is (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

The InChIKey is CQNVPWDFFYYIQO-HFKVKABFSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-3-19(2)27(36)31-26(23-16-9-14-20-11-7-8-15-22(20)23)30(38)35-18-10-17-24(35)28(37)32-29-25(33-34-39-29)21-12-5-4-6-13-21/h4-9,11-16,19,24,26H,3,10,17-18H2,1-2H3,(H,31,36)(H,32,37)/t19?,24-,26-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-(2-methylbutanoylamino)-2-naphthalen-1-ylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 161285000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).