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

C46H53N6O7P — CID 167312655

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

N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 167312655) has the molecular formula C46H53N6O7P and a molecular weight of 832.94 g/mol. Its IUPAC name is N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 167312655
• Molecular Formula: C46H53N6O7P
• Molecular Weight: 832.94 g/mol
• Exact Mass: 832.37
• IUPAC Name: N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C2)cc1
• InChI: InChI=1S/C46H53N6O7P/c1-33(2)52(34(3)4)60(57-29-13-27-47)58-32-41-30-50(31-43(59-41)51-28-26-42(49-45(51)54)48-44(53)35-14-9-7-10-15-35)46(36-16-11-8-12-17-36,37-18-22-39(55-5)23-19-37)38-20-24-40(56-6)25-21-38/h7-12,14-26,28,33-34,41,43H,13,29-32H2,1-6H3,(H,48,49,53,54)/t41-,43+,60?/m0/s1
• InChIKey: OCPFHAMGFFKQIG-UQSDLCBCSA-N
• XLogP: 8.00
• TPSA: 140.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 167312655) is N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide.

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

The canonical SMILES for N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C2)cc1.

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

The InChIKey is OCPFHAMGFFKQIG-UQSDLCBCSA-N. The full InChI is InChI=1S/C46H53N6O7P/c1-33(2)52(34(3)4)60(57-29-13-27-47)58-32-41-30-50(31-43(59-41)51-28-26-42(49-45(51)54)48-44(53)35-14-9-7-10-15-35)46(36-16-11-8-12-17-36,37-18-22-39(55-5)23-19-37)38-20-24-40(56-6)25-21-38/h7-12,14-26,28,33-34,41,43H,13,29-32H2,1-6H3,(H,48,49,53,54)/t41-,43+,60?/m0/s1.

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

N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 832.94 g/mol, XLogP of 8.00, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,6S)-4-[bis(4-methoxyphenyl)-phenylmethyl]-6-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]morpholin-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 167312655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).