(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

C29H36N4O3S — CID 158758500

About (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide

(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (PubChem CID 158758500) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
• PubChem CID: 158758500
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3cc(C)ccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C29H36N4O3S/c1-4-19(3)27(34)32-26(20-10-14-36-15-11-20)29(35)33-13-5-6-25(33)28-31-24(17-37-28)22-9-12-30-23-16-18(2)7-8-21(22)23/h7-9,12,16-17,19-20,25-26H,4-6,10-11,13-15H2,1-3H3,(H,32,34)/t19-,25+,26+/m1/s1
• InChIKey: RASXMZFHHQPNKX-PBXQCXKZSA-N
• XLogP: 5.29
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The IUPAC name of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide (CID 158758500) is (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide.

What is the SMILES notation for (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The canonical SMILES for (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccnc3cc(C)ccc23)cs1)C1CCOCC1.

What is the InChIKey of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

The InChIKey is RASXMZFHHQPNKX-PBXQCXKZSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-4-19(3)27(34)32-26(20-10-14-36-15-11-20)29(35)33-13-5-6-25(33)28-31-24(17-37-28)22-9-12-30-23-16-18(2)7-8-21(22)23/h7-9,12,16-17,19-20,25-26H,4-6,10-11,13-15H2,1-3H3,(H,32,34)/t19-,25+,26+/m1/s1.

What are the key properties of (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide?

(2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide has a molecular weight of 520.70 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-N-[(1S)-2-[(2S)-2-[4-(7-methylquinolin-4-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]butanamide is sourced from PubChem (CID 158758500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).