3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

C40H44ClN7O7S — CID 173380544

About 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate

3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (PubChem CID 173380544) has the molecular formula C40H44ClN7O7S and a molecular weight of 802.35 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.

Molecular Properties

• Compound Name: 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
• PubChem CID: 173380544
• Molecular Formula: C40H44ClN7O7S
• Molecular Weight: 802.35 g/mol
• Exact Mass: 801.27
• IUPAC Name: 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate
• SMILES: CC(C)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCCCOc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
• InChI: InChI=1S/C40H44ClN7O7S/c1-24(2)19-32(47-33(49)15-16-45-39(51)55-40(3,4)5)38(50)53-18-6-17-52-29-13-9-25(10-14-29)34-30(20-42)35(44)48-37(31(34)21-43)56-23-28-22-54-36(46-28)26-7-11-27(41)12-8-26/h7-14,22,24,32H,6,15-19,23H2,1-5H3,(H2,44,48)(H,45,51)(H,47,49)/t32-/m0/s1
• InChIKey: NYPPNZBVDVKMHG-YTTGMZPUSA-N
• XLogP: 7.43
• TPSA: 215.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.35
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

The IUPAC name of 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate (CID 173380544) is 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate.

What is the SMILES notation for 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

The canonical SMILES for 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is CC(C)C[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OCCCOc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.

What is the InChIKey of 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

The InChIKey is NYPPNZBVDVKMHG-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H44ClN7O7S/c1-24(2)19-32(47-33(49)15-16-45-39(51)55-40(3,4)5)38(50)53-18-6-17-52-29-13-9-25(10-14-29)34-30(20-42)35(44)48-37(31(34)21-43)56-23-28-22-54-36(46-28)26-7-11-27(41)12-8-26/h7-14,22,24,32H,6,15-19,23H2,1-5H3,(H2,44,48)(H,45,51)(H,47,49)/t32-/m0/s1.

What are the key properties of 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate?

3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate has a molecular weight of 802.35 g/mol, XLogP of 7.43, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanoate is sourced from PubChem (CID 173380544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).