N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide

C24H26FN3O6 — CID 7049282

About N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide

N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide (PubChem CID 7049282) has the molecular formula C24H26FN3O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
• PubChem CID: 7049282
• Molecular Formula: C24H26FN3O6
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.18
• IUPAC Name: N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide
• SMILES: COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3cccc(F)c3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1
• InChI: InChI=1S/C24H26FN3O6/c1-34-17-7-5-13(6-8-17)9-19(22(26)31)28-24(33)15-11-18(21(30)20(29)12-15)27-23(32)14-3-2-4-16(25)10-14/h2-8,10-11,18-21,29-30H,9,12H2,1H3,(H2,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,21-/m1/s1
• InChIKey: MNNLOBMQPWEGDP-PLACYPQZSA-N
• XLogP: 0.20
• TPSA: 150.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide (CID 7049282) is N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide is COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3cccc(F)c3)[C@@H](O)[C@H](O)C2)C(N)=O)cc1.

What is the InChIKey of N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide?

The InChIKey is MNNLOBMQPWEGDP-PLACYPQZSA-N. The full InChI is InChI=1S/C24H26FN3O6/c1-34-17-7-5-13(6-8-17)9-19(22(26)31)28-24(33)15-11-18(21(30)20(29)12-15)27-23(32)14-3-2-4-16(25)10-14/h2-8,10-11,18-21,29-30H,9,12H2,1H3,(H2,26,31)(H,27,32)(H,28,33)/t18-,19+,20-,21-/m1/s1.

What are the key properties of N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide?

N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide has a molecular weight of 471.49 g/mol, XLogP of 0.20, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5R,6R)-3-[[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 7049282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).