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

C27H33N5O3S — CID 58015202

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

(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 58015202) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 58015202
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2nccc3ccccc23)cs1)C1CCOCC1
• InChI: InChI=1S/C27H33N5O3S/c1-17(28-2)25(33)31-23(19-10-14-35-15-11-19)27(34)32-13-5-8-22(32)26-30-21(16-36-26)24-20-7-4-3-6-18(20)9-12-29-24/h3-4,6-7,9,12,16-17,19,22-23,28H,5,8,10-11,13-15H2,1-2H3,(H,31,33)/t17-,22-,23-/m0/s1
• InChIKey: UDSAQYORRHWWCT-RTFZILSDSA-N
• XLogP: 3.54
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 58015202) is (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2nccc3ccccc23)cs1)C1CCOCC1.

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

The InChIKey is UDSAQYORRHWWCT-RTFZILSDSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-17(28-2)25(33)31-23(19-10-14-35-15-11-19)27(34)32-13-5-8-22(32)26-30-21(16-36-26)24-20-7-4-3-6-18(20)9-12-29-24/h3-4,6-7,9,12,16-17,19,22-23,28H,5,8,10-11,13-15H2,1-2H3,(H,31,33)/t17-,22-,23-/m0/s1.

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

(2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 507.66 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-(4-isoquinolin-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 58015202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).