methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C35H36N6O4 — CID 118189520

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccncc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36N6O4/c1-44-35(43)41-32(31(24-11-4-2-5-12-24)25-13-6-3-7-14-25)34(42)40-27-15-9-8-10-23(27)16-17-26-20-37-30(22-45-26)33-38-28-18-19-36-21-29(28)39-33/h2-15,18-19,21,26,30-32,37H,16-17,20,22H2,1H3,(H,38,39)(H,40,42)(H,41,43)/t26-,30+,32+/m1/s1
InChIKeyHNJPANHHEHFZBD-XKLAPMPNSA-N
MW604.71 g/mol
LogP5.12
Rot. Bonds10

About methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118189520) has the molecular formula C35H36N6O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118189520
Molecular FormulaC35H36N6O4
Molecular Weight604.71 g/mol
Exact Mass604.28
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccncc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36N6O4/c1-44-35(43)41-32(31(24-11-4-2-5-12-24)25-13-6-3-7-14-25)34(42)40-27-15-9-8-10-23(27)16-17-26-20-37-30(22-45-26)33-38-28-18-19-36-21-29(28)39-33/h2-15,18-19,21,26,30-32,37H,16-17,20,22H2,1H3,(H,38,39)(H,40,42)(H,41,43)/t26-,30+,32+/m1/s1
InChIKeyHNJPANHHEHFZBD-XKLAPMPNSA-N
XLogP5.12
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)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,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118189520) is methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)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,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccncc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is HNJPANHHEHFZBD-XKLAPMPNSA-N. The full InChI is InChI=1S/C35H36N6O4/c1-44-35(43)41-32(31(24-11-4-2-5-12-24)25-13-6-3-7-14-25)34(42)40-27-15-9-8-10-23(27)16-17-26-20-37-30(22-45-26)33-38-28-18-19-36-21-29(28)39-33/h2-15,18-19,21,26,30-32,37H,16-17,20,22H2,1H3,(H,38,39)(H,40,42)(H,41,43)/t26-,30+,32+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 604.71 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R)-5-(3H-imidazo[4,5-c]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118189520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).