(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C29H28FN5O4S — CID 175860278

About (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175860278) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 175860278
• Molecular Formula: C29H28FN5O4S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.18
• IUPAC Name: (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• SMILES: C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)s1
• InChI: InChI=1S/C29H28FN5O4S/c1-18(28(32)38)35(22-12-10-21(30)11-13-22)29-33-27(31)26(40-29)25(37)20-8-14-23(15-9-20)39-17-24(36)34(2)16-19-6-4-3-5-7-19/h3-15,18H,16-17,31H2,1-2H3,(H2,32,38)/t18-/m1/s1
• InChIKey: NLIBMKCYPGTYDK-GOSISDBHSA-N
• XLogP: 4.14
• TPSA: 131.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The IUPAC name of (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175860278) is (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

What is the SMILES notation for (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)s1.

What is the InChIKey of (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The InChIKey is NLIBMKCYPGTYDK-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-18(28(32)38)35(22-12-10-21(30)11-13-22)29-33-27(31)26(40-29)25(37)20-8-14-23(15-9-20)39-17-24(36)34(2)16-19-6-4-3-5-7-19/h3-15,18H,16-17,31H2,1-2H3,(H2,32,38)/t18-/m1/s1.

What are the key properties of (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

(2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 561.64 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175860278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).