methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

C36H37N5O4 — CID 118189610

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2cc3cccnc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37N5O4/c1-44-36(43)41-33(32(25-12-4-2-5-13-25)26-14-6-3-7-15-26)35(42)40-29-17-9-8-11-24(29)18-19-28-22-38-31(23-45-28)30-21-27-16-10-20-37-34(27)39-30/h2-17,20-21,28,31-33,38H,18-19,22-23H2,1H3,(H,37,39)(H,40,42)(H,41,43)/t28-,31+,33+/m1/s1
InChIKeyWSBIBRISNMQKEO-PDJGWCFMSA-N
MW603.72 g/mol
LogP5.72
Rot. Bonds10

About methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 118189610) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID118189610
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2cc3cccnc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37N5O4/c1-44-36(43)41-33(32(25-12-4-2-5-13-25)26-14-6-3-7-15-26)35(42)40-29-17-9-8-11-24(29)18-19-28-22-38-31(23-45-28)30-21-27-16-10-20-37-34(27)39-30/h2-17,20-21,28,31-33,38H,18-19,22-23H2,1H3,(H,37,39)(H,40,42)(H,41,43)/t28-,31+,33+/m1/s1
InChIKeyWSBIBRISNMQKEO-PDJGWCFMSA-N
XLogP5.72
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 118189610) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2cc3cccnc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is WSBIBRISNMQKEO-PDJGWCFMSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-44-36(43)41-33(32(25-12-4-2-5-13-25)26-14-6-3-7-15-26)35(42)40-29-17-9-8-11-24(29)18-19-28-22-38-31(23-45-28)30-21-27-16-10-20-37-34(27)39-30/h2-17,20-21,28,31-33,38H,18-19,22-23H2,1H3,(H,37,39)(H,40,42)(H,41,43)/t28-,31+,33+/m1/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 603.72 g/mol, XLogP of 5.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 118189610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).