N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide

C23H23ClFN3O5 — CID 7050109

About N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide

N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide (PubChem CID 7050109) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
• PubChem CID: 7050109
• Molecular Formula: C23H23ClFN3O5
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.13
• IUPAC Name: N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide
• SMILES: NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1
• InChI: InChI=1S/C23H23ClFN3O5/c24-15-9-13(6-7-16(15)25)22(32)27-17-10-14(11-19(29)20(17)30)23(33)28-18(21(26)31)8-12-4-2-1-3-5-12/h1-7,9-10,17-20,29-30H,8,11H2,(H2,26,31)(H,27,32)(H,28,33)/t17-,18-,19-,20-/m1/s1
• InChIKey: QGJAEHRBEISOKK-UAFMIMERSA-N
• XLogP: 0.84
• TPSA: 141.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide (CID 7050109) is N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide.

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

The canonical SMILES for N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide is NC(=O)[C@@H](Cc1ccccc1)NC(=O)C1=C[C@@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1.

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

The InChIKey is QGJAEHRBEISOKK-UAFMIMERSA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c24-15-9-13(6-7-16(15)25)22(32)27-17-10-14(11-19(29)20(17)30)23(33)28-18(21(26)31)8-12-4-2-1-3-5-12/h1-7,9-10,17-20,29-30H,8,11H2,(H2,26,31)(H,27,32)(H,28,33)/t17-,18-,19-,20-/m1/s1.

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

N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide has a molecular weight of 475.90 g/mol, XLogP of 0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 7050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).