methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate

C33H33Cl2N3O5 — CID 157121603

About methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate

methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate (PubChem CID 157121603) has the molecular formula C33H33Cl2N3O5 and a molecular weight of 622.55 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
• PubChem CID: 157121603
• Molecular Formula: C33H33Cl2N3O5
• Molecular Weight: 622.55 g/mol
• Exact Mass: 621.18
• IUPAC Name: methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(CC2=NCCCC2)c1)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl
• InChI: InChI=1S/C33H33Cl2N3O5/c1-43-33(42)29(38-32(41)30-27(34)18-24(19-28(30)35)22-9-3-2-4-10-22)14-13-26(39)20-37-31(40)23-11-7-8-21(16-23)17-25-12-5-6-15-36-25/h2-4,7-11,16,18-19,29H,5-6,12-15,17,20H2,1H3,(H,37,40)(H,38,41)/t29-/m0/s1
• InChIKey: VWZYWMNMXKTZRV-LJAQVGFWSA-N
• XLogP: 5.88
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate?

The IUPAC name of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate (CID 157121603) is methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate is COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(CC2=NCCCC2)c1)NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl.

What is the InChIKey of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate?

The InChIKey is VWZYWMNMXKTZRV-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5/c1-43-33(42)29(38-32(41)30-27(34)18-24(19-28(30)35)22-9-3-2-4-10-22)14-13-26(39)20-37-31(40)23-11-7-8-21(16-23)17-25-12-5-6-15-36-25/h2-4,7-11,16,18-19,29H,5-6,12-15,17,20H2,1H3,(H,37,40)(H,38,41)/t29-/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate?

methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate has a molecular weight of 622.55 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate is sourced from PubChem (CID 157121603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).