[1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate

C41H55N4O10P — CID 177392660

IUPAC[1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate
SMILESCOc1ccc(C(OCC(CNC(=O)NCC(COP(OCCC#N)N(C(C)C)C(C)C)OC(C)=O)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H55N4O10P/c1-29(2)45(30(3)4)56(52-24-12-23-42)53-28-39(55-32(6)47)26-44-40(48)43-25-38(54-31(5)46)27-51-41(33-13-10-9-11-14-33,34-15-19-36(49-7)20-16-34)35-17-21-37(50-8)22-18-35/h9-11,13-22,29-30,38-39H,12,24-28H2,1-8H3,(H2,43,44,48)
InChIKeyXNSKBXUFCHMZJK-UHFFFAOYSA-N
MW794.88 g/mol
LogP6.47
Rot. Bonds23

About [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate

[1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate (PubChem CID 177392660) has the molecular formula C41H55N4O10P and a molecular weight of 794.88 g/mol. Its IUPAC name is [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate
PubChem CID177392660
Molecular FormulaC41H55N4O10P
Molecular Weight794.88 g/mol
Exact Mass794.37
IUPAC Name[1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate
SMILESCOc1ccc(C(OCC(CNC(=O)NCC(COP(OCCC#N)N(C(C)C)C(C)C)OC(C)=O)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H55N4O10P/c1-29(2)45(30(3)4)56(52-24-12-23-42)53-28-39(55-32(6)47)26-44-40(48)43-25-38(54-31(5)46)27-51-41(33-13-10-9-11-14-33,34-15-19-36(49-7)20-16-34)35-17-21-37(50-8)22-18-35/h9-11,13-22,29-30,38-39H,12,24-28H2,1-8H3,(H2,43,44,48)
InChIKeyXNSKBXUFCHMZJK-UHFFFAOYSA-N
XLogP6.47
TPSA166.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate?
The IUPAC name of [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate (CID 177392660) is [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate.
What is the SMILES notation for [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate?
The canonical SMILES for [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate is COc1ccc(C(OCC(CNC(=O)NCC(COP(OCCC#N)N(C(C)C)C(C)C)OC(C)=O)OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate?
The InChIKey is XNSKBXUFCHMZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N4O10P/c1-29(2)45(30(3)4)56(52-24-12-23-42)53-28-39(55-32(6)47)26-44-40(48)43-25-38(54-31(5)46)27-51-41(33-13-10-9-11-14-33,34-15-19-36(49-7)20-16-34)35-17-21-37(50-8)22-18-35/h9-11,13-22,29-30,38-39H,12,24-28H2,1-8H3,(H2,43,44,48).
What are the key properties of [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate?
[1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate has a molecular weight of 794.88 g/mol, XLogP of 6.47, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-acetyloxy-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoylamino]-3-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl] acetate is sourced from PubChem (CID 177392660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).