(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

C29H36N4O3S — CID 70943540

About (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide

(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (PubChem CID 70943540) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• PubChem CID: 70943540
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C)s1)C1CCOCC1
• InChI: InChI=1S/C29H36N4O3S/c1-18(30-3)27(34)31-26(21-13-16-36-17-14-21)29(35)33-15-7-12-24(33)28-32-25(19(2)37-28)23-11-6-9-20-8-4-5-10-22(20)23/h4-6,8-11,18,21,24,26,30H,7,12-17H2,1-3H3,(H,31,34)/t18-,24-,26-/m0/s1
• InChIKey: JERMNEIOFDPSDZ-SQOVJYTMSA-N
• XLogP: 4.45
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide (CID 70943540) is (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccc3ccccc23)c(C)s1)C1CCOCC1.

What is the InChIKey of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

The InChIKey is JERMNEIOFDPSDZ-SQOVJYTMSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-18(30-3)27(34)31-26(21-13-16-36-17-14-21)29(35)33-15-7-12-24(33)28-32-25(19(2)37-28)23-11-6-9-20-8-4-5-10-22(20)23/h4-6,8-11,18,21,24,26,30H,7,12-17H2,1-3H3,(H,31,34)/t18-,24-,26-/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide?

(2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide has a molecular weight of 520.70 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(1S)-2-[(2S)-2-(5-methyl-4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 70943540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).