[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C28H26Cl2N2O6 — CID 142590965

About [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 142590965) has the molecular formula C28H26Cl2N2O6 and a molecular weight of 557.43 g/mol. Its IUPAC name is [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 142590965
• Molecular Formula: C28H26Cl2N2O6
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.12
• IUPAC Name: [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OC(C)=O
• InChI: InChI=1S/C28H26Cl2N2O6/c1-16(32-26(34)24-25(37-17(2)33)22(36-3)13-15-31-24)27(35)38-23-12-14-28(23,18-4-8-20(29)9-5-18)19-6-10-21(30)11-7-19/h4-11,13,15-16,23H,12,14H2,1-3H3,(H,32,34)/t16-,23?/m0/s1
• InChIKey: PSGCMIHCFKZQNS-GZWBLTSWSA-N
• XLogP: 5.13
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 142590965) is [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC2CCC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OC(C)=O.

What is the InChIKey of [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is PSGCMIHCFKZQNS-GZWBLTSWSA-N. The full InChI is InChI=1S/C28H26Cl2N2O6/c1-16(32-26(34)24-25(37-17(2)33)22(36-3)13-15-31-24)27(35)38-23-12-14-28(23,18-4-8-20(29)9-5-18)19-6-10-21(30)11-7-19/h4-11,13,15-16,23H,12,14H2,1-3H3,(H,32,34)/t16-,23?/m0/s1.

What are the key properties of [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 557.43 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 142590965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).