[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate

C36H40ClN9O6S — CID 46829929

IUPAC[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate
SMILESN#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@H](COC(=O)[C@@H](N)CCCN)OC(=O)[C@@H](N)CCCN)cc1
InChIInChI=1S/C36H40ClN9O6S/c37-23-9-5-22(6-10-23)33-45-24(17-50-33)20-53-34-28(16-41)31(27(15-40)32(44)46-34)21-7-11-25(12-8-21)49-18-26(52-36(48)30(43)4-2-14-39)19-51-35(47)29(42)3-1-13-38/h5-12,17,26,29-30H,1-4,13-14,18-20,38-39,42-43H2,(H2,44,46)/t26-,29+,30+/m1/s1
InChIKeyRCNITTPTQBYDIF-POLDFPFKSA-N
MW762.29 g/mol
LogP3.64
Rot. Bonds19

About [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate

[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate (PubChem CID 46829929) has the molecular formula C36H40ClN9O6S and a molecular weight of 762.29 g/mol. Its IUPAC name is [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate.

Molecular Properties

Compound Name[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate
PubChem CID46829929
Molecular FormulaC36H40ClN9O6S
Molecular Weight762.29 g/mol
Exact Mass761.25
IUPAC Name[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate
SMILESN#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@H](COC(=O)[C@@H](N)CCCN)OC(=O)[C@@H](N)CCCN)cc1
InChIInChI=1S/C36H40ClN9O6S/c37-23-9-5-22(6-10-23)33-45-24(17-50-33)20-53-34-28(16-41)31(27(15-40)32(44)46-34)21-7-11-25(12-8-21)49-18-26(52-36(48)30(43)4-2-14-39)19-51-35(47)29(42)3-1-13-38/h5-12,17,26,29-30H,1-4,13-14,18-20,38-39,42-43H2,(H2,44,46)/t26-,29+,30+/m1/s1
InChIKeyRCNITTPTQBYDIF-POLDFPFKSA-N
XLogP3.64
TPSA278.43 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.29
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate?
The IUPAC name of [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate (CID 46829929) is [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate.
What is the SMILES notation for [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate?
The canonical SMILES for [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate is N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@H](COC(=O)[C@@H](N)CCCN)OC(=O)[C@@H](N)CCCN)cc1.
What is the InChIKey of [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate?
The InChIKey is RCNITTPTQBYDIF-POLDFPFKSA-N. The full InChI is InChI=1S/C36H40ClN9O6S/c37-23-9-5-22(6-10-23)33-45-24(17-50-33)20-53-34-28(16-41)31(27(15-40)32(44)46-34)21-7-11-25(12-8-21)49-18-26(52-36(48)30(43)4-2-14-39)19-51-35(47)29(42)3-1-13-38/h5-12,17,26,29-30H,1-4,13-14,18-20,38-39,42-43H2,(H2,44,46)/t26-,29+,30+/m1/s1.
What are the key properties of [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate?
[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate has a molecular weight of 762.29 g/mol, XLogP of 3.64, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate is sourced from PubChem (CID 46829929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).