[2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate

C24H29Cl2N3O6 — CID 171560942

About [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate

[2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate (PubChem CID 171560942) has the molecular formula C24H29Cl2N3O6 and a molecular weight of 526.42 g/mol. Its IUPAC name is [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate
• PubChem CID: 171560942
• Molecular Formula: C24H29Cl2N3O6
• Molecular Weight: 526.42 g/mol
• Exact Mass: 525.14
• IUPAC Name: [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate
• SMILES: COc1ccnc(C(=O)NC(C)C(=O)O[C@@H](C)C(C)c2ncc(Cl)cc2Cl)c1OC(=O)CC(C)C
• InChI: InChI=1S/C24H29Cl2N3O6/c1-12(2)9-19(30)35-22-18(33-6)7-8-27-21(22)23(31)29-14(4)24(32)34-15(5)13(3)20-17(26)10-16(25)11-28-20/h7-8,10-15H,9H2,1-6H3,(H,29,31)/t13?,14?,15-/m0/s1
• InChIKey: NBVQLPMWWNWMJP-NRXISQOPSA-N
• XLogP: 4.60
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate?

The IUPAC name of [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate (CID 171560942) is [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate.

What is the SMILES notation for [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate?

The canonical SMILES for [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate is COc1ccnc(C(=O)NC(C)C(=O)O[C@@H](C)C(C)c2ncc(Cl)cc2Cl)c1OC(=O)CC(C)C.

What is the InChIKey of [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate?

The InChIKey is NBVQLPMWWNWMJP-NRXISQOPSA-N. The full InChI is InChI=1S/C24H29Cl2N3O6/c1-12(2)9-19(30)35-22-18(33-6)7-8-27-21(22)23(31)29-14(4)24(32)34-15(5)13(3)20-17(26)10-16(25)11-28-20/h7-8,10-15H,9H2,1-6H3,(H,29,31)/t13?,14?,15-/m0/s1.

What are the key properties of [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate?

[2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate has a molecular weight of 526.42 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(2S)-3-(3,5-dichloro-2-pyridinyl)butan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3-methylbutanoate is sourced from PubChem (CID 171560942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).