(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C26H34N4O2S — CID 90051262

About (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 90051262) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 90051262
• Molecular Formula: C26H34N4O2S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.24
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=CCc3ccccc32)cs1)C(C)(C)C
• InChI: InChI=1S/C26H34N4O2S/c1-16(27-5)23(31)29-22(26(2,3)4)25(32)30-14-8-11-21(30)24-28-20(15-33-24)19-13-12-17-9-6-7-10-18(17)19/h6-7,9-10,13,15-16,21-22,27H,8,11-12,14H2,1-5H3,(H,29,31)/t16-,21-,22+/m0/s1
• InChIKey: FTEVQFGPXCPNQJ-WQTXXOFMSA-N
• XLogP: 3.93
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 90051262) is (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2=CCc3ccccc32)cs1)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is FTEVQFGPXCPNQJ-WQTXXOFMSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-16(27-5)23(31)29-22(26(2,3)4)25(32)30-14-8-11-21(30)24-28-20(15-33-24)19-13-12-17-9-6-7-10-18(17)19/h6-7,9-10,13,15-16,21-22,27H,8,11-12,14H2,1-5H3,(H,29,31)/t16-,21-,22+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 466.65 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[4-(3H-inden-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90051262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).