[(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C29H30Cl2N2O7 — CID 121462996

About [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121462996) has the molecular formula C29H30Cl2N2O7 and a molecular weight of 589.47 g/mol. Its IUPAC name is [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121462996
• Molecular Formula: C29H30Cl2N2O7
• Molecular Weight: 589.47 g/mol
• Exact Mass: 588.14
• IUPAC Name: [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc(Cl)c(Cl)c2)c2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C29H30Cl2N2O7/c1-17(33-28(35)26-27(39-16-38-19(3)34)25(37-4)12-13-32-26)29(36)40-18(2)22(21-8-6-5-7-9-21)14-20-10-11-23(30)24(31)15-20/h5-13,15,17-18,22H,14,16H2,1-4H3,(H,33,35)/t17-,18-,22-/m0/s1
• InChIKey: UNDJZIVYFOAPPY-SPEDKVCISA-N
• XLogP: 5.37
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121462996) is [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc(Cl)c(Cl)c2)c2ccccc2)c1OCOC(C)=O.

What is the InChIKey of [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is UNDJZIVYFOAPPY-SPEDKVCISA-N. The full InChI is InChI=1S/C29H30Cl2N2O7/c1-17(33-28(35)26-27(39-16-38-19(3)34)25(37-4)12-13-32-26)29(36)40-18(2)22(21-8-6-5-7-9-21)14-20-10-11-23(30)24(31)15-20/h5-13,15,17-18,22H,14,16H2,1-4H3,(H,33,35)/t17-,18-,22-/m0/s1.

What are the key properties of [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 589.47 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-(3,4-dichlorophenyl)-3-phenylbutan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121462996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).