N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide

C44H49N6O5P — CID 138958504

About N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 138958504) has the molecular formula C44H49N6O5P and a molecular weight of 772.89 g/mol. Its IUPAC name is N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 138958504
• Molecular Formula: C44H49N6O5P
• Molecular Weight: 772.89 g/mol
• Exact Mass: 772.35
• IUPAC Name: N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O1
• InChI: InChI=1S/C44H49N6O5P/c1-33(2)50(34(3)4)56(53-29-17-27-45)54-32-39-30-48(31-41(55-39)49-28-26-40(47-43(49)52)46-42(51)35-18-9-5-10-19-35)44(36-20-11-6-12-21-36,37-22-13-7-14-23-37)38-24-15-8-16-25-38/h5-16,18-26,28,33-34,39,41H,17,29-32H2,1-4H3,(H,46,47,51,52)/t39-,41+,56?/m0/s1
• InChIKey: BUAVHKSBQVLXPP-SKSUEDBOSA-N
• XLogP: 7.98
• TPSA: 121.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.89
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 138958504) is N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)O1.

What is the InChIKey of N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is BUAVHKSBQVLXPP-SKSUEDBOSA-N. The full InChI is InChI=1S/C44H49N6O5P/c1-33(2)50(34(3)4)56(53-29-17-27-45)54-32-39-30-48(31-41(55-39)49-28-26-40(47-43(49)52)46-42(51)35-18-9-5-10-19-35)44(36-20-11-6-12-21-36,37-22-13-7-14-23-37)38-24-15-8-16-25-38/h5-16,18-26,28,33-34,39,41H,17,29-32H2,1-4H3,(H,46,47,51,52)/t39-,41+,56?/m0/s1.

What are the key properties of N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 772.89 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,6S)-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 138958504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).