[(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C37H38N6O7 — CID 122613823

IUPAC[(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCC(OC(N)=O)(c1ccc2nonc2c1)[C@@H]1CO[C@H](CCc2ccccc2NC(=O)[C@@H](NC(=O)O)C(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C37H38N6O7/c1-37(49-35(38)45,26-17-19-29-30(20-26)43-50-42-29)31-22-48-27(21-39-31)18-16-23-10-8-9-15-28(23)40-34(44)33(41-36(46)47)32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-15,17,19-20,27,31-33,39,41H,16,18,21-22H2,1H3,(H2,38,45)(H,40,44)(H,46,47)/t27-,31+,33+,37?/m1/s1
InChIKeyDVJMDHZDZWMKLS-SBQHGFHRSA-N
MW678.75 g/mol
LogP4.93
Rot. Bonds12

About [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 122613823) has the molecular formula C37H38N6O7 and a molecular weight of 678.75 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
PubChem CID122613823
Molecular FormulaC37H38N6O7
Molecular Weight678.75 g/mol
Exact Mass678.28
IUPAC Name[(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCC(OC(N)=O)(c1ccc2nonc2c1)[C@@H]1CO[C@H](CCc2ccccc2NC(=O)[C@@H](NC(=O)O)C(c2ccccc2)c2ccccc2)CN1
InChIInChI=1S/C37H38N6O7/c1-37(49-35(38)45,26-17-19-29-30(20-26)43-50-42-29)31-22-48-27(21-39-31)18-16-23-10-8-9-15-28(23)40-34(44)33(41-36(46)47)32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-15,17,19-20,27,31-33,39,41H,16,18,21-22H2,1H3,(H2,38,45)(H,40,44)(H,46,47)/t27-,31+,33+,37?/m1/s1
InChIKeyDVJMDHZDZWMKLS-SBQHGFHRSA-N
XLogP4.93
TPSA190.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.75
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 122613823) is [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is CC(OC(N)=O)(c1ccc2nonc2c1)[C@@H]1CO[C@H](CCc2ccccc2NC(=O)[C@@H](NC(=O)O)C(c2ccccc2)c2ccccc2)CN1.
What is the InChIKey of [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The InChIKey is DVJMDHZDZWMKLS-SBQHGFHRSA-N. The full InChI is InChI=1S/C37H38N6O7/c1-37(49-35(38)45,26-17-19-29-30(20-26)43-50-42-29)31-22-48-27(21-39-31)18-16-23-10-8-9-15-28(23)40-34(44)33(41-36(46)47)32(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-15,17,19-20,27,31-33,39,41H,16,18,21-22H2,1H3,(H2,38,45)(H,40,44)(H,46,47)/t27-,31+,33+,37?/m1/s1.
What are the key properties of [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
[(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 678.75 g/mol, XLogP of 4.93, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-[(2R,5S)-5-[1-(2,1,3-benzoxadiazol-5-yl)-1-carbamoyloxyethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 122613823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).