5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C34H38F2N4O4S — CID 59569776

About 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59569776) has the molecular formula C34H38F2N4O4S and a molecular weight of 636.76 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• PubChem CID: 59569776
• Molecular Formula: C34H38F2N4O4S
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.26
• IUPAC Name: 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc([C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(C)Cc3nc(C)cs3)cc(C(F)F)c2)c1
• InChI: InChI=1S/C34H38F2N4O4S/c1-21-20-45-31(38-21)19-40(3)34(43)27-15-25(32(35)36)14-26(16-27)33(42)39-29(13-23-9-6-5-7-10-23)30(41)18-37-22(2)24-11-8-12-28(17-24)44-4/h5-12,14-17,20,22,29-30,32,37,41H,13,18-19H2,1-4H3,(H,39,42)/t22-,29-,30+/m0/s1
• InChIKey: FGSBHRKZLFYZBS-TVNVSJRUSA-N
• XLogP: 5.72
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 59569776) is 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is COc1cccc([C@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(C)Cc3nc(C)cs3)cc(C(F)F)c2)c1.

What is the InChIKey of 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

The InChIKey is FGSBHRKZLFYZBS-TVNVSJRUSA-N. The full InChI is InChI=1S/C34H38F2N4O4S/c1-21-20-45-31(38-21)19-40(3)34(43)27-15-25(32(35)36)14-26(16-27)33(42)39-29(13-23-9-6-5-7-10-23)30(41)18-37-22(2)24-11-8-12-28(17-24)44-4/h5-12,14-17,20,22,29-30,32,37,41H,13,18-19H2,1-4H3,(H,39,42)/t22-,29-,30+/m0/s1.

What are the key properties of 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?

5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 636.76 g/mol, XLogP of 5.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-1-N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).