(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid

C25H26F3NO8 — CID 101069644

About (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid

(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid (PubChem CID 101069644) has the molecular formula C25H26F3NO8 and a molecular weight of 525.48 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid
• PubChem CID: 101069644
• Molecular Formula: C25H26F3NO8
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.16
• IUPAC Name: (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid
• SMILES: C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)C(=O)O
• InChI: InChI=1S/C25H26F3NO8/c1-14(20(30)31)12-24(35,23(34)37-4)13-19(21(32)36-3)29(22(33)25(26,27)28)15(2)17-11-7-9-16-8-5-6-10-18(16)17/h5-11,15,19,35H,1,12-13H2,2-4H3,(H,30,31)/t15-,19+,24+/m1/s1
• InChIKey: QZPDHHCKEWNAKK-YIEPVFBUSA-N
• XLogP: 3.16
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid?

The IUPAC name of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid (CID 101069644) is (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid.

What is the SMILES notation for (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid?

The canonical SMILES for (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid is C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)C(=O)O.

What is the InChIKey of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid?

The InChIKey is QZPDHHCKEWNAKK-YIEPVFBUSA-N. The full InChI is InChI=1S/C25H26F3NO8/c1-14(20(30)31)12-24(35,23(34)37-4)13-19(21(32)36-3)29(22(33)25(26,27)28)15(2)17-11-7-9-16-8-5-6-10-18(16)17/h5-11,15,19,35H,1,12-13H2,2-4H3,(H,30,31)/t15-,19+,24+/m1/s1.

What are the key properties of (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid?

(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid has a molecular weight of 525.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-6-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-7-oxoheptanoic acid is sourced from PubChem (CID 101069644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).