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

C29H28FN5O5S — CID 175868443

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

(2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175868443) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 175868443
• Molecular Formula: C29H28FN5O5S
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.18
• IUPAC Name: (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• SMILES: COc1cccc(CNC(=O)COc2ccc(C(=O)c3sc(N(c4ccc(F)cc4)[C@H](C)C(N)=O)nc3N)cc2)c1
• InChI: InChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(21-10-8-20(30)9-11-21)29-34-27(31)26(41-29)25(37)19-6-12-22(13-7-19)40-16-24(36)33-15-18-4-3-5-23(14-18)39-2/h3-14,17H,15-16,31H2,1-2H3,(H2,32,38)(H,33,36)/t17-/m1/s1
• InChIKey: KPRXOFUSWUIAFY-QGZVFWFLSA-N
• XLogP: 3.81
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175868443) is (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-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-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is COc1cccc(CNC(=O)COc2ccc(C(=O)c3sc(N(c4ccc(F)cc4)[C@H](C)C(N)=O)nc3N)cc2)c1.

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

The InChIKey is KPRXOFUSWUIAFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c1-17(28(32)38)35(21-10-8-20(30)9-11-21)29-34-27(31)26(41-29)25(37)19-6-12-22(13-7-19)40-16-24(36)33-15-18-4-3-5-23(14-18)39-2/h3-14,17H,15-16,31H2,1-2H3,(H2,32,38)(H,33,36)/t17-/m1/s1.

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

(2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 577.64 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(N-[4-amino-5-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175868443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).