N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide

C27H38N5O4P — CID 163974028

About N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide

N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide (PubChem CID 163974028) has the molecular formula C27H38N5O4P and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide
• PubChem CID: 163974028
• Molecular Formula: C27H38N5O4P
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide
• SMILES: COC[C@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C27H38N5O4P/c1-20(2)32(21(3)4)37(35-18-10-17-28)36-22(5)26(19-34-6)29-27(33)23-13-15-25(16-14-23)31-30-24-11-8-7-9-12-24/h7-9,11-16,20-22,26H,10,18-19H2,1-6H3,(H,29,33)/b31-30+/t22-,26-,37?/m0/s1
• InChIKey: SSMUMWPBYAIPEM-SZUHDRTGSA-N
• XLogP: 6.53
• TPSA: 108.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide?

The IUPAC name of N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide (CID 163974028) is N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide.

What is the SMILES notation for N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide?

The canonical SMILES for N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide is COC[C@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)[C@H](C)OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide?

The InChIKey is SSMUMWPBYAIPEM-SZUHDRTGSA-N. The full InChI is InChI=1S/C27H38N5O4P/c1-20(2)32(21(3)4)37(35-18-10-17-28)36-22(5)26(19-34-6)29-27(33)23-13-15-25(16-14-23)31-30-24-11-8-7-9-12-24/h7-9,11-16,20-22,26H,10,18-19H2,1-6H3,(H,29,33)/b31-30+/t22-,26-,37?/m0/s1.

What are the key properties of N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide?

N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide has a molecular weight of 527.61 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide is sourced from PubChem (CID 163974028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).