methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C37H40N6O5S2 — CID 139384769

IUPACmethyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCc1nc(Cc2nnc(C(S)C3CNC[C@@H](CCc4ccccc4NC(=O)[C@H](C(c4ccccc4)c4ccccc4)N(C)C(=O)O)O3)o2)cs1
InChIInChI=1S/C37H40N6O5S2/c1-23-39-27(22-50-23)19-31-41-42-36(48-31)34(49)30-21-38-20-28(47-30)18-17-24-11-9-10-16-29(24)40-35(44)33(43(2)37(45)46)32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,22,28,30,32-34,38,49H,17-21H2,1-2H3,(H,40,44)(H,45,46)/t28-,30?,33+,34?/m1/s1
InChIKeyYDYDUWGYCYZLSW-TWRJZCOSSA-N
MW712.90 g/mol
LogP6.14
Rot. Bonds13

About methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 139384769) has the molecular formula C37H40N6O5S2 and a molecular weight of 712.90 g/mol. Its IUPAC name is methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
PubChem CID139384769
Molecular FormulaC37H40N6O5S2
Molecular Weight712.90 g/mol
Exact Mass712.25
IUPAC Namemethyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCc1nc(Cc2nnc(C(S)C3CNC[C@@H](CCc4ccccc4NC(=O)[C@H](C(c4ccccc4)c4ccccc4)N(C)C(=O)O)O3)o2)cs1
InChIInChI=1S/C37H40N6O5S2/c1-23-39-27(22-50-23)19-31-41-42-36(48-31)34(49)30-21-38-20-28(47-30)18-17-24-11-9-10-16-29(24)40-35(44)33(43(2)37(45)46)32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,22,28,30,32-34,38,49H,17-21H2,1-2H3,(H,40,44)(H,45,46)/t28-,30?,33+,34?/m1/s1
InChIKeyYDYDUWGYCYZLSW-TWRJZCOSSA-N
XLogP6.14
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The IUPAC name of methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 139384769) is methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.
What is the SMILES notation for methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The canonical SMILES for methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is Cc1nc(Cc2nnc(C(S)C3CNC[C@@H](CCc4ccccc4NC(=O)[C@H](C(c4ccccc4)c4ccccc4)N(C)C(=O)O)O3)o2)cs1.
What is the InChIKey of methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The InChIKey is YDYDUWGYCYZLSW-TWRJZCOSSA-N. The full InChI is InChI=1S/C37H40N6O5S2/c1-23-39-27(22-50-23)19-31-41-42-36(48-31)34(49)30-21-38-20-28(47-30)18-17-24-11-9-10-16-29(24)40-35(44)33(43(2)37(45)46)32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-16,22,28,30,32-34,38,49H,17-21H2,1-2H3,(H,40,44)(H,45,46)/t28-,30?,33+,34?/m1/s1.
What are the key properties of methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 712.90 g/mol, XLogP of 6.14, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2S)-1-[2-[2-[(2R,6S)-6-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 139384769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).