Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate

C₃₂H₄₅ClN₄O₆ — CID 146584456

About Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate

Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate (PubChem CID 146584456) has the molecular formula C₃₂H₄₅ClN₄O₆ and a molecular weight of 617.19 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
• PubChem CID: 146584456
• Molecular Formula: C₃₂H₄₅ClN₄O₆
• Molecular Weight: 617.19 g/mol
• Exact Mass: 616.30
• IUPAC Name: tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate
• SMILES: COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C)[n+]2[O-])C1
• InChI: InChI=1S/C32H45ClN4O6/c1-22-9-7-10-26(37(22)41)17-24(18-28(38)43-31(2,3)4)29(39)36-16-8-15-32(21-36,19-23-11-13-25(33)14-12-23)35(5)30(40)27(34)20-42-6/h7,9-14,24,27H,8,15-21,34H2,1-6H3/t24-,27+,32-/m1/s1
• InChIKey: ILTJVRQPZUZATB-YFCBNTRVSA-N
• XLogP: 3.21
• TPSA: 129.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.19
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?

The IUPAC name of Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate (CID 146584456) is tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate.

What is the SMILES notation for Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?

The canonical SMILES for Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate is COC[C@H](N)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C)[n+]2[O-])C1.

What is the InChIKey of Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?

The InChIKey is ILTJVRQPZUZATB-YFCBNTRVSA-N. The full InChI is InChI=1S/C32H45ClN4O6/c1-22-9-7-10-26(37(22)41)17-24(18-28(38)43-31(2,3)4)29(39)36-16-8-15-32(21-36,19-23-11-13-25(33)14-12-23)35(5)30(40)27(34)20-42-6/h7,9-14,24,27H,8,15-21,34H2,1-6H3/t24-,27+,32-/m1/s1.

What are the key properties of Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate?

Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate has a molecular weight of 617.19 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoate is sourced from PubChem (CID 146584456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146584456 — identifiers, structure, computed properties (public domain)

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