methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H38N4O4S — CID 130274376

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CSc2cccc(C#N)c2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N4O4S/c1-44-37(43)41-35(34(28-13-4-2-5-14-28)29-15-6-3-7-16-29)36(42)40-33-18-9-8-12-27(33)19-20-30-23-39-24-31(45-30)25-46-32-17-10-11-26(21-32)22-38/h2-18,21,30-31,34-35,39H,19-20,23-25H2,1H3,(H,40,42)(H,41,43)/t30-,31+,35+/m1/s1
InChIKeyFDLUQDCCEHXIJJ-ZODNTCIQSA-N
MW634.80 g/mol
LogP6.14
Rot. Bonds12

About methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130274376) has the molecular formula C37H38N4O4S and a molecular weight of 634.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130274376
Molecular FormulaC37H38N4O4S
Molecular Weight634.80 g/mol
Exact Mass634.26
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CSc2cccc(C#N)c2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N4O4S/c1-44-37(43)41-35(34(28-13-4-2-5-14-28)29-15-6-3-7-16-29)36(42)40-33-18-9-8-12-27(33)19-20-30-23-39-24-31(45-30)25-46-32-17-10-11-26(21-32)22-38/h2-18,21,30-31,34-35,39H,19-20,23-25H2,1H3,(H,40,42)(H,41,43)/t30-,31+,35+/m1/s1
InChIKeyFDLUQDCCEHXIJJ-ZODNTCIQSA-N
XLogP6.14
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130274376) is methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](CSc2cccc(C#N)c2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is FDLUQDCCEHXIJJ-ZODNTCIQSA-N. The full InChI is InChI=1S/C37H38N4O4S/c1-44-37(43)41-35(34(28-13-4-2-5-14-28)29-15-6-3-7-16-29)36(42)40-33-18-9-8-12-27(33)19-20-30-23-39-24-31(45-30)25-46-32-17-10-11-26(21-32)22-38/h2-18,21,30-31,34-35,39H,19-20,23-25H2,1H3,(H,40,42)(H,41,43)/t30-,31+,35+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 634.80 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130274376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).