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

C82H74Cl4F4N8O11 — CID 159768748

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

benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid (PubChem CID 159768748) has the molecular formula C82H74Cl4F4N8O11 and a molecular weight of 1565.34 g/mol. Its IUPAC name is benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid.

Molecular Properties

• Compound Name: benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid
• PubChem CID: 159768748
• Molecular Formula: C82H74Cl4F4N8O11
• Molecular Weight: 1565.34 g/mol
• Exact Mass: 1562.42
• IUPAC Name: benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid
• SMILES: N[C@@H](CCC(=O)CNC(=O)c1cccc(CC2=NCC(F)(F)CC2)c1)C(=O)OCc1ccccc1.O=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccc3c(c2)CN=C3)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCC(F)(F)CC2)c1.O=C(O)c1c(Cl)cc(-c2ccc3c(c2)CN=C3)cc1Cl
• InChI: InChI=1S/C41H36Cl2F2N4O5.C26H29F2N3O4.C15H9Cl2NO2/c42-34-18-30(27-9-10-29-20-46-21-31(29)17-27)19-35(43)37(34)39(52)49-36(40(53)54-23-25-5-2-1-3-6-25)12-11-33(50)22-47-38(51)28-8-4-7-26(15-28)16-32-13-14-41(44,45)24-48-32;27-26(28)12-11-21(31-17-26)14-19-7-4-8-20(13-19)24(33)30-15-22(32)9-10-23(29)25(34)35-16-18-5-2-1-3-6-18;16-12-4-10(5-13(17)14(12)15(19)20)8-1-2-9-6-18-7-11(9)3-8/h1-10,15,17-20,36H,11-14,16,21-24H2,(H,47,51)(H,49,52);1-8,13,23H,9-12,14-17,29H2,(H,30,33);1-6H,7H2,(H,19,20)/t36-;23-;/m00./s1
• InChIKey: NFVMWXRJOHQSPD-GZCRKDLLSA-N
• XLogP: 15.17
• TPSA: 286.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.34
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid (CID 159768748) is benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid.

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

The canonical SMILES for benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid is N[C@@H](CCC(=O)CNC(=O)c1cccc(CC2=NCC(F)(F)CC2)c1)C(=O)OCc1ccccc1.O=C(CC[C@H](NC(=O)c1c(Cl)cc(-c2ccc3c(c2)CN=C3)cc1Cl)C(=O)OCc1ccccc1)CNC(=O)c1cccc(CC2=NCC(F)(F)CC2)c1.O=C(O)c1c(Cl)cc(-c2ccc3c(c2)CN=C3)cc1Cl.

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

The InChIKey is NFVMWXRJOHQSPD-GZCRKDLLSA-N. The full InChI is InChI=1S/C41H36Cl2F2N4O5.C26H29F2N3O4.C15H9Cl2NO2/c42-34-18-30(27-9-10-29-20-46-21-31(29)17-27)19-35(43)37(34)39(52)49-36(40(53)54-23-25-5-2-1-3-6-25)12-11-33(50)22-47-38(51)28-8-4-7-26(15-28)16-32-13-14-41(44,45)24-48-32;27-26(28)12-11-21(31-17-26)14-19-7-4-8-20(13-19)24(33)30-15-22(32)9-10-23(29)25(34)35-16-18-5-2-1-3-6-18;16-12-4-10(5-13(17)14(12)15(19)20)8-1-2-9-6-18-7-11(9)3-8/h1-10,15,17-20,36H,11-14,16,21-24H2,(H,47,51)(H,49,52);1-8,13,23H,9-12,14-17,29H2,(H,30,33);1-6H,7H2,(H,19,20)/t36-;23-;/m00./s1.

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

benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid has a molecular weight of 1565.34 g/mol, XLogP of 15.17, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-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-(3H-isoindol-5-yl)benzoyl]amino]-6-[[3-[(3,3-difluoro-4,5-dihydro-2H-pyridin-6-yl)methyl]benzoyl]amino]-5-oxohexanoate;2,6-dichloro-4-(3H-isoindol-5-yl)benzoic acid is sourced from PubChem (CID 159768748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).