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 |
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| PubChem CID | 175860278 |
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| Molecular Formula | C29H28FN5O4S |
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| Molecular Weight | 561.64 g/mol |
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| Exact Mass | 561.18 |
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| IUPAC Name | (2R)-2-(N-[4-amino-5-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide |
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| SMILES | C[C@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)s1 |
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| 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 |
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| InChIKey | NLIBMKCYPGTYDK-GOSISDBHSA-N |
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| XLogP | 4.14 |
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| TPSA | 131.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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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 |
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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).