1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate

C47H61N2O11P — CID 70011212

IUPAC1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate
SMILESCCOC(=O)C(CC)(COC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)OCP(OCCNC(=O)c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C47H61N2O11P/c1-11-46(44(51)57-12-2,45(52)58-32-61(49(33(3)4)34(5)6)60-30-29-48-43(50)35-13-21-39(53-7)22-14-35)31-59-47(36-15-23-40(54-8)24-16-36,37-17-25-41(55-9)26-18-37)38-19-27-42(56-10)28-20-38/h13-28,33-34H,11-12,29-32H2,1-10H3,(H,48,50)
InChIKeyHOOMLNQAODTXHP-UHFFFAOYSA-N
MW860.98 g/mol
LogP8.37
Rot. Bonds24

About 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate

1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate (PubChem CID 70011212) has the molecular formula C47H61N2O11P and a molecular weight of 860.98 g/mol. Its IUPAC name is 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate.

Molecular Properties

Compound Name1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate
PubChem CID70011212
Molecular FormulaC47H61N2O11P
Molecular Weight860.98 g/mol
Exact Mass860.40
IUPAC Name1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate
SMILESCCOC(=O)C(CC)(COC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)OCP(OCCNC(=O)c1ccc(OC)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C47H61N2O11P/c1-11-46(44(51)57-12-2,45(52)58-32-61(49(33(3)4)34(5)6)60-30-29-48-43(50)35-13-21-39(53-7)22-14-35)31-59-47(36-15-23-40(54-8)24-16-36,37-17-25-41(55-9)26-18-37)38-19-27-42(56-10)28-20-38/h13-28,33-34H,11-12,29-32H2,1-10H3,(H,48,50)
InChIKeyHOOMLNQAODTXHP-UHFFFAOYSA-N
XLogP8.37
TPSA140.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate with MolForge

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Related Compounds

N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-[acetyl(propan-2-yl)amino]ethyl]-4-methoxybenzamide
CID 113051986
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
N-(2-methoxyethyl)-4-(3-methylpentan-3-yl)benzamide
CID 70934716
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
4-methoxy-N-pentylbenzamide
CID 3113360
N-(2-acetamidoethyl)-4-methoxybenzamide
CID 30596623
4-methoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101108
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,5-dimethylheptan-3-yl]-4-methoxybenzamide
CID 134270879
N-hexyl-4-methoxy(11C)benzamide
CID 177422178

Frequently Asked Questions

What is the IUPAC name of 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate?
The IUPAC name of 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate (CID 70011212) is 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate.
What is the SMILES notation for 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate?
The canonical SMILES for 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate is CCOC(=O)C(CC)(COC(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)OCP(OCCNC(=O)c1ccc(OC)cc1)N(C(C)C)C(C)C.
What is the InChIKey of 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate?
The InChIKey is HOOMLNQAODTXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N2O11P/c1-11-46(44(51)57-12-2,45(52)58-32-61(49(33(3)4)34(5)6)60-30-29-48-43(50)35-13-21-39(53-7)22-14-35)31-59-47(36-15-23-40(54-8)24-16-36,37-17-25-41(55-9)26-18-37)38-19-27-42(56-10)28-20-38/h13-28,33-34H,11-12,29-32H2,1-10H3,(H,48,50).
What are the key properties of 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate?
1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate has a molecular weight of 860.98 g/mol, XLogP of 8.37, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[[di(propan-2-yl)amino]-[2-[(4-methoxybenzoyl)amino]ethoxy]phosphanyl]methyl] 3-O-ethyl 2-ethyl-2-[tris(4-methoxyphenyl)methoxymethyl]propanedioate is sourced from PubChem (CID 70011212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).