methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate

C36H37N5O4 — CID 122601480

About methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 122601480) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 122601480
• Molecular Formula: C36H37N5O4
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
• InChI: InChI=1S/C36H37N5O4/c1-44-36(43)41(35(42)33(37)32(25-13-4-2-5-14-25)26-15-6-3-7-16-26)31-19-11-8-12-24(31)20-21-27-22-38-30(23-45-27)34-39-28-17-9-10-18-29(28)40-34/h2-19,27,30,32-33,38H,20-23,37H2,1H3,(H,39,40)/t27-,30+,33+/m1/s1
• InChIKey: NMRZVQUOFLVONF-DPJKJRSDSA-N
• XLogP: 5.48
• TPSA: 122.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate (CID 122601480) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1ccccc1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1.

What is the InChIKey of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate?

The InChIKey is NMRZVQUOFLVONF-DPJKJRSDSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-44-36(43)41(35(42)33(37)32(25-13-4-2-5-14-25)26-15-6-3-7-16-26)31-19-11-8-12-24(31)20-21-27-22-38-30(23-45-27)34-39-28-17-9-10-18-29(28)40-34/h2-19,27,30,32-33,38H,20-23,37H2,1H3,(H,39,40)/t27-,30+,33+/m1/s1.

What are the key properties of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate?

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 603.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 122601480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).