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

C44H51ClN8O9S — CID 173380542

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

3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 173380542) has the molecular formula C44H51ClN8O9S and a molecular weight of 903.46 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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
• PubChem CID: 173380542
• Molecular Formula: C44H51ClN8O9S
• Molecular Weight: 903.46 g/mol
• Exact Mass: 902.32
• IUPAC Name: 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=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/C44H51ClN8O9S/c1-26(50-37(54)34(52-42(57)62-44(5,6)7)10-8-19-49-41(56)61-43(2,3)4)40(55)59-21-9-20-58-31-17-13-27(14-18-31)35-32(22-46)36(48)53-39(33(35)23-47)63-25-30-24-60-38(51-30)28-11-15-29(45)16-12-28/h11-18,24,26,34H,8-10,19-21,25H2,1-7H3,(H2,48,53)(H,49,56)(H,50,54)(H,52,57)/t26-,34-/m0/s1
• InChIKey: PCVDZHAWLJAPQQ-JKFCTSDTSA-N
• XLogP: 7.69
• TPSA: 253.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.46
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 173380542) is 3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

The InChIKey is PCVDZHAWLJAPQQ-JKFCTSDTSA-N. The full InChI is InChI=1S/C44H51ClN8O9S/c1-26(50-37(54)34(52-42(57)62-44(5,6)7)10-8-19-49-41(56)61-43(2,3)4)40(55)59-21-9-20-58-31-17-13-27(14-18-31)35-32(22-46)36(48)53-39(33(35)23-47)63-25-30-24-60-38(51-30)28-11-15-29(45)16-12-28/h11-18,24,26,34H,8-10,19-21,25H2,1-7H3,(H2,48,53)(H,49,56)(H,50,54)(H,52,57)/t26-,34-/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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?

3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]propyl (2S)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 903.46 g/mol, XLogP of 7.69, 18 rotatable bonds, 4 hydrogen bond donors, and 15 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)-2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 173380542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).