[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C35H37N7O4S — CID 139384813

IUPAC[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCn1ncc2c(C(S)[C@@H]3CNC[C@@H](CCc4ccccc4NC(=O)[C@@H](NC(=O)O)C(c4ccccc4)c4ccccc4)O3)ncnc21
InChIInChI=1S/C35H37N7O4S/c1-42-33-26(19-39-42)30(37-21-38-33)32(47)28-20-36-18-25(46-28)17-16-22-10-8-9-15-27(22)40-34(43)31(41-35(44)45)29(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,19,21,25,28-29,31-32,36,41,47H,16-18,20H2,1H3,(H,40,43)(H,44,45)/t25-,28+,31+,32?/m1/s1
InChIKeyCZUBZABUAYYCLW-VDIROJCESA-N
MW651.79 g/mol
LogP4.73
Rot. Bonds11

About [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 139384813) has the molecular formula C35H37N7O4S and a molecular weight of 651.79 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
PubChem CID139384813
Molecular FormulaC35H37N7O4S
Molecular Weight651.79 g/mol
Exact Mass651.26
IUPAC Name[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
SMILESCn1ncc2c(C(S)[C@@H]3CNC[C@@H](CCc4ccccc4NC(=O)[C@@H](NC(=O)O)C(c4ccccc4)c4ccccc4)O3)ncnc21
InChIInChI=1S/C35H37N7O4S/c1-42-33-26(19-39-42)30(37-21-38-33)32(47)28-20-36-18-25(46-28)17-16-22-10-8-9-15-27(22)40-34(43)31(41-35(44)45)29(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,19,21,25,28-29,31-32,36,41,47H,16-18,20H2,1H3,(H,40,43)(H,44,45)/t25-,28+,31+,32?/m1/s1
InChIKeyCZUBZABUAYYCLW-VDIROJCESA-N
XLogP4.73
TPSA143.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 139384813) is [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]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,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is Cn1ncc2c(C(S)[C@@H]3CNC[C@@H](CCc4ccccc4NC(=O)[C@@H](NC(=O)O)C(c4ccccc4)c4ccccc4)O3)ncnc21.
What is the InChIKey of [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
The InChIKey is CZUBZABUAYYCLW-VDIROJCESA-N. The full InChI is InChI=1S/C35H37N7O4S/c1-42-33-26(19-39-42)30(37-21-38-33)32(47)28-20-36-18-25(46-28)17-16-22-10-8-9-15-27(22)40-34(43)31(41-35(44)45)29(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-15,19,21,25,28-29,31-32,36,41,47H,16-18,20H2,1H3,(H,40,43)(H,44,45)/t25-,28+,31+,32?/m1/s1.
What are the key properties of [(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?
[(2S)-1-[2-[2-[(2R,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 651.79 g/mol, XLogP of 4.73, 11 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,6S)-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 139384813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).