methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate

C33H37N5O4 — CID 147330416

IUPACmethyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1ccccc1CC[C@@H]1CN[C@H](Cn2ccnn2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N5O4/c1-41-33(40)36-32(31(25-11-4-2-5-12-25)26-13-6-3-7-14-26)30(39)20-27-15-9-8-10-24(27)16-17-29-21-34-28(23-42-29)22-38-19-18-35-37-38/h2-15,18-19,28-29,31-32,34H,16-17,20-23H2,1H3,(H,36,40)/t28-,29-,32-/m1/s1
InChIKeyDBNYWMNLOOOTIA-MZMMNKLXSA-N
MW567.69 g/mol
LogP3.94
Rot. Bonds12

About methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate

methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate (PubChem CID 147330416) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate
PubChem CID147330416
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Namemethyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1ccccc1CC[C@@H]1CN[C@H](Cn2ccnn2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N5O4/c1-41-33(40)36-32(31(25-11-4-2-5-12-25)26-13-6-3-7-14-26)30(39)20-27-15-9-8-10-24(27)16-17-29-21-34-28(23-42-29)22-38-19-18-35-37-38/h2-15,18-19,28-29,31-32,34H,16-17,20-23H2,1H3,(H,36,40)/t28-,29-,32-/m1/s1
InChIKeyDBNYWMNLOOOTIA-MZMMNKLXSA-N
XLogP3.94
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate (CID 147330416) is methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1ccccc1CC[C@@H]1CN[C@H](Cn2ccnn2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate?
The InChIKey is DBNYWMNLOOOTIA-MZMMNKLXSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-41-33(40)36-32(31(25-11-4-2-5-12-25)26-13-6-3-7-14-26)30(39)20-27-15-9-8-10-24(27)16-17-29-21-34-28(23-42-29)22-38-19-18-35-37-38/h2-15,18-19,28-29,31-32,34H,16-17,20-23H2,1H3,(H,36,40)/t28-,29-,32-/m1/s1.
What are the key properties of methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate?
methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate has a molecular weight of 567.69 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-oxo-1,1-diphenyl-4-[2-[2-[(2R,5R)-5-(triazol-1-ylmethyl)morpholin-2-yl]ethyl]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 147330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).