3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

C39H50N5O5P — CID 142514855

About 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (PubChem CID 142514855) has the molecular formula C39H50N5O5P and a molecular weight of 699.83 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 142514855
• Molecular Formula: C39H50N5O5P
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.35
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile
• SMILES: Cc1cn([C@H]2CC(NC(C3=CCC(C)C=C3)(c3ccccc3)c3ccccc3)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C39H50N5O5P/c1-27(2)44(28(3)4)50(47-23-13-22-40)48-26-35-34(24-36(49-35)43-25-30(6)37(45)41-38(43)46)42-39(31-14-9-7-10-15-31,32-16-11-8-12-17-32)33-20-18-29(5)19-21-33/h7-12,14-18,20-21,25,27-29,34-36,42H,13,19,23-24,26H2,1-6H3,(H,41,45,46)/t29?,34?,35-,36-,50?/m1/s1
• InChIKey: XPSZGYQUNRJHID-XDBYGRMKSA-N
• XLogP: 6.85
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile (CID 142514855) is 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is Cc1cn([C@H]2CC(NC(C3=CCC(C)C=C3)(c3ccccc3)c3ccccc3)[C@@H](COP(OCCC#N)N(C(C)C)C(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?

The InChIKey is XPSZGYQUNRJHID-XDBYGRMKSA-N. The full InChI is InChI=1S/C39H50N5O5P/c1-27(2)44(28(3)4)50(47-23-13-22-40)48-26-35-34(24-36(49-35)43-25-30(6)37(45)41-38(43)46)42-39(31-14-9-7-10-15-31,32-16-11-8-12-17-32)33-20-18-29(5)19-21-33/h7-12,14-18,20-21,25,27-29,34-36,42H,13,19,23-24,26H2,1-6H3,(H,41,45,46)/t29?,34?,35-,36-,50?/m1/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile has a molecular weight of 699.83 g/mol, XLogP of 6.85, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[[(2S,5R)-3-[[(4-methylcyclohexa-1,5-dien-1-yl)-diphenylmethyl]amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 142514855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).