(2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide

C28H36N4O2S — CID 90051293

About (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide

(2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide (PubChem CID 90051293) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide
• PubChem CID: 90051293
• Molecular Formula: C28H36N4O2S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.26
• IUPAC Name: (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1
• InChI: InChI=1S/C28H36N4O2S/c1-6-17(2)25(31-26(33)19(4)29-5)28(34)32-15-9-12-24(32)27-30-23(16-35-27)22-14-13-18(3)20-10-7-8-11-21(20)22/h7-8,10-11,13-14,16-17,19,24-25,29H,6,9,12,15H2,1-5H3,(H,31,33)/t17-,19+,24+,25+/m1/s1
• InChIKey: JQJLLKDHEUCXLJ-XNKHYLNYSA-N
• XLogP: 5.07
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide (CID 90051293) is (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide is CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccc(C)c3ccccc23)cs1.

What is the InChIKey of (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide?

The InChIKey is JQJLLKDHEUCXLJ-XNKHYLNYSA-N. The full InChI is InChI=1S/C28H36N4O2S/c1-6-17(2)25(31-26(33)19(4)29-5)28(34)32-15-9-12-24(32)27-30-23(16-35-27)22-14-13-18(3)20-10-7-8-11-21(20)22/h7-8,10-11,13-14,16-17,19,24-25,29H,6,9,12,15H2,1-5H3,(H,31,33)/t17-,19+,24+,25+/m1/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide?

(2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide has a molecular weight of 492.69 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(2S,3R)-3-methyl-1-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 90051293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).