tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate

C42H42BrCl4N5O8 — CID 157168916

About tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate

tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 157168916) has the molecular formula C42H42BrCl4N5O8 and a molecular weight of 966.54 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
• PubChem CID: 157168916
• Molecular Formula: C42H42BrCl4N5O8
• Molecular Weight: 966.54 g/mol
• Exact Mass: 963.10
• IUPAC Name: tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Br)cn1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H29Cl2N3O5.C16H13BrCl2N2O3/c1-26(2,3)36-25(34)31-12-10-16(11-13-31)17-8-9-18(29-15-17)14-21(24(33)35-4)30-23(32)22-19(27)6-5-7-20(22)28;1-24-16(23)13(7-10-6-5-9(17)8-20-10)21-15(22)14-11(18)3-2-4-12(14)19/h5-10,15,21H,11-14H2,1-4H3,(H,30,32);2-6,8,13H,7H2,1H3,(H,21,22)/t21-;13-/m00/s1
• InChIKey: ANFPCOHFRCAUQW-PDXJGHQNSA-N
• XLogP: 8.59
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.54
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?

The IUPAC name of tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 157168916) is tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate.

What is the SMILES notation for tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?

The canonical SMILES for tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(Br)cn1)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?

The InChIKey is ANFPCOHFRCAUQW-PDXJGHQNSA-N. The full InChI is InChI=1S/C26H29Cl2N3O5.C16H13BrCl2N2O3/c1-26(2,3)36-25(34)31-12-10-16(11-13-31)17-8-9-18(29-15-17)14-21(24(33)35-4)30-23(32)22-19(27)6-5-7-20(22)28;1-24-16(23)13(7-10-6-5-9(17)8-20-10)21-15(22)14-11(18)3-2-4-12(14)19/h5-10,15,21H,11-14H2,1-4H3,(H,30,32);2-6,8,13H,7H2,1H3,(H,21,22)/t21-;13-/m00/s1.

What are the key properties of tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate?

tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 966.54 g/mol, XLogP of 8.59, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 157168916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).