N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

C30H42FN5O4 — CID 56640248

About N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 56640248) has the molecular formula C30H42FN5O4 and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 56640248
• Molecular Formula: C30H42FN5O4
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.32
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCCC(Nc2ccccc2F)C1
• InChI: InChI=1S/C30H42FN5O4/c1-3-20(2)27(30(39)36-17-9-12-22(19-36)33-24-14-8-7-13-23(24)31)35-28(37)25(18-21-10-5-4-6-11-21)34-29(38)26-15-16-32-40-26/h7-8,13-16,20-22,25,27,33H,3-6,9-12,17-19H2,1-2H3,(H,34,38)(H,35,37)/t20-,22?,25-,27-/m0/s1
• InChIKey: GTBJSZWPNQIDBT-FBFGFNDISA-N
• XLogP: 4.52
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (CID 56640248) is N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCCC(Nc2ccccc2F)C1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is GTBJSZWPNQIDBT-FBFGFNDISA-N. The full InChI is InChI=1S/C30H42FN5O4/c1-3-20(2)27(30(39)36-17-9-12-22(19-36)33-24-14-8-7-13-23(24)31)35-28(37)25(18-21-10-5-4-6-11-21)34-29(38)26-15-16-32-40-26/h7-8,13-16,20-22,25,27,33H,3-6,9-12,17-19H2,1-2H3,(H,34,38)(H,35,37)/t20-,22?,25-,27-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[3-(2-fluoroanilino)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 56640248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).