benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate

C39H35Cl2F2N3O5 — CID 159821664

About benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate

benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate (PubChem CID 159821664) has the molecular formula C39H35Cl2F2N3O5 and a molecular weight of 734.63 g/mol. Its IUPAC name is benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
• PubChem CID: 159821664
• Molecular Formula: C39H35Cl2F2N3O5
• Molecular Weight: 734.63 g/mol
• Exact Mass: 733.19
• IUPAC Name: benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate
• SMILES: O=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCC(F)(F)CC2)c1
• InChI: InChI=1S/C39H35Cl2F2N3O5/c40-32-20-29(27-11-5-2-6-12-27)21-33(41)35(32)37(49)46-34(38(50)51-23-25-8-3-1-4-9-25)15-14-31(47)22-44-36(48)28-13-7-10-26(18-28)19-30-16-17-39(42,43)24-45-30/h1-13,18,20-21,34H,14-17,19,22-24H2,(H,44,48)(H,46,49)/t34-/m0/s1
• InChIKey: HAVLIZBJEDKDOT-UMSFTDKQSA-N
• XLogP: 7.69
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.63
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate?

The IUPAC name of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate (CID 159821664) is benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate.

What is the SMILES notation for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate?

The canonical SMILES for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate is O=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCC(F)(F)CC2)c1.

What is the InChIKey of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate?

The InChIKey is HAVLIZBJEDKDOT-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H35Cl2F2N3O5/c40-32-20-29(27-11-5-2-6-12-27)21-33(41)35(32)37(49)46-34(38(50)51-23-25-8-3-1-4-9-25)15-14-31(47)22-44-36(48)28-13-7-10-26(18-28)19-30-16-17-39(42,43)24-45-30/h1-13,18,20-21,34H,14-17,19,22-24H2,(H,44,48)(H,46,49)/t34-/m0/s1.

What are the key properties of benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate?

benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate has a molecular weight of 734.63 g/mol, XLogP of 7.69, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 159821664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).