methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate

C35H36N6O5 — CID 130274513

About methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate (PubChem CID 130274513) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate
• PubChem CID: 130274513
• Molecular Formula: C35H36N6O5
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.27
• IUPAC Name: methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cncnc1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1
• InChI: InChI=1S/C35H36N6O5/c1-44-35(43)41(34(42)33(37)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-21-39-23-40-30(31)17-16-28-19-38-20-29(46-28)22-45-27-14-12-24(18-36)13-15-27/h2-15,21,23,28-29,32-33,38H,16-17,19-20,22,37H2,1H3/t28-,29+,33+/m1/s1
• InChIKey: VQZXRTUAMIBJJW-NCXRXOCASA-N
• XLogP: 3.98
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate (CID 130274513) is methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)c1cncnc1CC[C@@H]1CNC[C@@H](COc2ccc(C#N)cc2)O1.

What is the InChIKey of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate?

The InChIKey is VQZXRTUAMIBJJW-NCXRXOCASA-N. The full InChI is InChI=1S/C35H36N6O5/c1-44-35(43)41(34(42)33(37)32(25-8-4-2-5-9-25)26-10-6-3-7-11-26)31-21-39-23-40-30(31)17-16-28-19-38-20-29(46-28)22-45-27-14-12-24(18-36)13-15-27/h2-15,21,23,28-29,32-33,38H,16-17,19-20,22,37H2,1H3/t28-,29+,33+/m1/s1.

What are the key properties of methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate?

methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate has a molecular weight of 620.71 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[4-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 130274513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).