N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

C49H59N6O6P — CID 101234290

About N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide

N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (PubChem CID 101234290) has the molecular formula C49H59N6O6P and a molecular weight of 859.02 g/mol. Its IUPAC name is N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• PubChem CID: 101234290
• Molecular Formula: C49H59N6O6P
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.42
• IUPAC Name: N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
• SMILES: COc1ccc(C(OC[C@H](NC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C49H59N6O6P/c1-35(2)55(36(3)4)62(60-33-13-32-50)61-37(5)47(51-48(56)38-16-22-42(23-17-38)52-53-43-24-26-44(27-25-43)54(6)7)34-59-49(39-14-11-10-12-15-39,40-18-28-45(57-8)29-19-40)41-20-30-46(58-9)31-21-41/h10-12,14-31,35-37,47H,13,33-34H2,1-9H3,(H,51,56)/b53-52+/t37-,47-,62?/m0/s1
• InChIKey: CAVUIFHEZRTLPM-GLWZKMGKSA-N
• XLogP: 10.97
• TPSA: 130.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The IUPAC name of N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide (CID 101234290) is N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide.

What is the SMILES notation for N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The canonical SMILES for N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is COc1ccc(C(OC[C@H](NC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

The InChIKey is CAVUIFHEZRTLPM-GLWZKMGKSA-N. The full InChI is InChI=1S/C49H59N6O6P/c1-35(2)55(36(3)4)62(60-33-13-32-50)61-37(5)47(51-48(56)38-16-22-42(23-17-38)52-53-43-24-26-44(27-25-43)54(6)7)34-59-49(39-14-11-10-12-15-39,40-18-28-45(57-8)29-19-40)41-20-30-46(58-9)31-21-41/h10-12,14-31,35-37,47H,13,33-34H2,1-9H3,(H,51,56)/b53-52+/t37-,47-,62?/m0/s1.

What are the key properties of N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide?

N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide has a molecular weight of 859.02 g/mol, XLogP of 10.97, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-yl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide is sourced from PubChem (CID 101234290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).