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

C34H39N7O5 — CID 90278977

IUPACmethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)Nc2ccn[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H39N7O5/c1-45-34(44)40-31(30(24-11-4-2-5-12-24)25-13-6-3-7-14-25)32(42)38-28-15-9-8-10-23(28)16-17-27-21-35-26(22-46-27)20-36-33(43)39-29-18-19-37-41-29/h2-15,18-19,26-27,30-31,35H,16-17,20-22H2,1H3,(H,38,42)(H,40,44)(H3,36,37,39,41,43)/t26-,27-,31+/m1/s1
InChIKeyAIFLQAZHUGGJKH-JFPMUIDKSA-N
MW625.73 g/mol
LogP4.02
Rot. Bonds12

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

methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (PubChem CID 90278977) has the molecular formula C34H39N7O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]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-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
PubChem CID90278977
Molecular FormulaC34H39N7O5
Molecular Weight625.73 g/mol
Exact Mass625.30
IUPAC Namemethyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)Nc2ccn[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H39N7O5/c1-45-34(44)40-31(30(24-11-4-2-5-12-24)25-13-6-3-7-14-25)32(42)38-28-15-9-8-10-23(28)16-17-27-21-35-26(22-46-27)20-36-33(43)39-29-18-19-37-41-29/h2-15,18-19,26-27,30-31,35H,16-17,20-22H2,1H3,(H,38,42)(H,40,44)(H3,36,37,39,41,43)/t26-,27-,31+/m1/s1
InChIKeyAIFLQAZHUGGJKH-JFPMUIDKSA-N
XLogP4.02
TPSA158.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 54.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]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-pyrazol-5-ylcarbamoylamino)methyl]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-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate (CID 90278977) is methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]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-pyrazol-5-ylcarbamoylamino)methyl]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-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](CNC(=O)Nc2ccn[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-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
The InChIKey is AIFLQAZHUGGJKH-JFPMUIDKSA-N. The full InChI is InChI=1S/C34H39N7O5/c1-45-34(44)40-31(30(24-11-4-2-5-12-24)25-13-6-3-7-14-25)32(42)38-28-15-9-8-10-23(28)16-17-27-21-35-26(22-46-27)20-36-33(43)39-29-18-19-37-41-29/h2-15,18-19,26-27,30-31,35H,16-17,20-22H2,1H3,(H,38,42)(H,40,44)(H3,36,37,39,41,43)/t26-,27-,31+/m1/s1.
What are the key properties of methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5R)-5-[(1H-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate has a molecular weight of 625.73 g/mol, XLogP of 4.02, 12 rotatable bonds, 6 hydrogen bond donors, and 7 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-pyrazol-5-ylcarbamoylamino)methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate is sourced from PubChem (CID 90278977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).