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

C₂₉H₂₆FN₇O₄S — CID 175849687

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

(2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 175849687) has the molecular formula C₂₉H₂₆FN₇O₄S and a molecular weight of 587.64 g/mol. Its IUPAC name is (2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: (2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 175849687
• Molecular Formula: C₂₉H₂₆FN₇O₄S
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.18
• IUPAC Name: (2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-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)NCc3nc4ccccc4[nH]3)cc2)s1
• InChI: InChI=1S/C29H26FN7O4S/c1-16(28(32)40)37(19-10-8-18(30)9-11-19)29-36-27(31)26(42-29)25(39)17-6-12-20(13-7-17)41-15-24(38)33-14-23-34-21-4-2-3-5-22(21)35-23/h2-13,16H,14-15,31H2,1H3,(H2,32,40)(H,33,38)(H,34,35)/t16-/m1/s1
• InChIKey: NLOCSJVELHFXGX-MRXNPFEDSA-N
• XLogP: 3.68
• TPSA: 169.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 175849687) is (2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-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-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for (2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-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)NCc3nc4ccccc4[nH]3)cc2)s1.

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

The InChIKey is NLOCSJVELHFXGX-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H26FN7O4S/c1-16(28(32)40)37(19-10-8-18(30)9-11-19)29-36-27(31)26(42-29)25(39)17-6-12-20(13-7-17)41-15-24(38)33-14-23-34-21-4-2-3-5-22(21)35-23/h2-13,16H,14-15,31H2,1H3,(H2,32,40)(H,33,38)(H,34,35)/t16-/m1/s1.

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

(2R)-2-(N-[4-amino-5-[4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 587.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 4 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-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 175849687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175849687 — identifiers, structure, computed properties (public domain)

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