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

C52H64ClN9O12S — CID 88871067

IUPAC[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C52H64ClN9O12S/c1-29(2)42(60-39(63)19-21-57-49(67)73-51(5,6)7)47(65)71-27-36(72-48(66)43(30(3)4)61-40(64)20-22-58-50(68)74-52(8,9)10)26-69-35-17-13-31(14-18-35)41-37(23-54)44(56)62-46(38(41)24-55)75-28-34-25-70-45(59-34)32-11-15-33(53)16-12-32/h11-18,25,29-30,36,42-43H,19-22,26-28H2,1-10H3,(H2,56,62)(H,57,67)(H,58,68)(H,60,63)(H,61,64)/t36-,42-,43-/m0/s1
InChIKeyLXOKBLOFFJXCEZ-FMPIRMQTSA-N
MW1074.65 g/mol
LogP7.62
Rot. Bonds23

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

[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate (PubChem CID 88871067) has the molecular formula C52H64ClN9O12S and a molecular weight of 1074.65 g/mol. Its IUPAC name is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate.

Molecular Properties

Compound Name[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
PubChem CID88871067
Molecular FormulaC52H64ClN9O12S
Molecular Weight1074.65 g/mol
Exact Mass1073.41
IUPAC Name[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
SMILESCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C52H64ClN9O12S/c1-29(2)42(60-39(63)19-21-57-49(67)73-51(5,6)7)47(65)71-27-36(72-48(66)43(30(3)4)61-40(64)20-22-58-50(68)74-52(8,9)10)26-69-35-17-13-31(14-18-35)41-37(23-54)44(56)62-46(38(41)24-55)75-28-34-25-70-45(59-34)32-11-15-33(53)16-12-32/h11-18,25,29-30,36,42-43H,19-22,26-28H2,1-10H3,(H2,56,62)(H,57,67)(H,58,68)(H,60,63)(H,61,64)/t36-,42-,43-/m0/s1
InChIKeyLXOKBLOFFJXCEZ-FMPIRMQTSA-N
XLogP7.62
TPSA309.21 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.65
LogP ≤ 57.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
The IUPAC name of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate (CID 88871067) is [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate.
What is the SMILES notation for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
The canonical SMILES for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate is CC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC[C@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
The InChIKey is LXOKBLOFFJXCEZ-FMPIRMQTSA-N. The full InChI is InChI=1S/C52H64ClN9O12S/c1-29(2)42(60-39(63)19-21-57-49(67)73-51(5,6)7)47(65)71-27-36(72-48(66)43(30(3)4)61-40(64)20-22-58-50(68)74-52(8,9)10)26-69-35-17-13-31(14-18-35)41-37(23-54)44(56)62-46(38(41)24-55)75-28-34-25-70-45(59-34)32-11-15-33(53)16-12-32/h11-18,25,29-30,36,42-43H,19-22,26-28H2,1-10H3,(H2,56,62)(H,57,67)(H,58,68)(H,60,63)(H,61,64)/t36-,42-,43-/m0/s1.
What are the key properties of [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate has a molecular weight of 1074.65 g/mol, XLogP of 7.62, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoyl]oxypropyl] (2S)-3-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate is sourced from PubChem (CID 88871067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).