2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide

C33H44N3O5P — CID 70290252

IUPAC2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
SMILESCNC(=O)C(C)N(C(=O)C(CC(C)C)CP(=O)(Cc1cccc(NCc2ccccc2)c1)OC)c1ccc(OC)cc1
InChIInChI=1S/C33H44N3O5P/c1-24(2)19-28(33(38)36(25(3)32(37)34-4)30-15-17-31(40-5)18-16-30)23-42(39,41-6)22-27-13-10-14-29(20-27)35-21-26-11-8-7-9-12-26/h7-18,20,24-25,28,35H,19,21-23H2,1-6H3,(H,34,37)
InChIKeyYYGOELDBAFYJMV-UHFFFAOYSA-N
MW593.71 g/mol
LogP6.56
Rot. Bonds15

About 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide

2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide (PubChem CID 70290252) has the molecular formula C33H44N3O5P and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
PubChem CID70290252
Molecular FormulaC33H44N3O5P
Molecular Weight593.71 g/mol
Exact Mass593.30
IUPAC Name2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
SMILESCNC(=O)C(C)N(C(=O)C(CC(C)C)CP(=O)(Cc1cccc(NCc2ccccc2)c1)OC)c1ccc(OC)cc1
InChIInChI=1S/C33H44N3O5P/c1-24(2)19-28(33(38)36(25(3)32(37)34-4)30-15-17-31(40-5)18-16-30)23-42(39,41-6)22-27-13-10-14-29(20-27)35-21-26-11-8-7-9-12-26/h7-18,20,24-25,28,35H,19,21-23H2,1-6H3,(H,34,37)
InChIKeyYYGOELDBAFYJMV-UHFFFAOYSA-N
XLogP6.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide?
The IUPAC name of 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide (CID 70290252) is 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide is CNC(=O)C(C)N(C(=O)C(CC(C)C)CP(=O)(Cc1cccc(NCc2ccccc2)c1)OC)c1ccc(OC)cc1.
What is the InChIKey of 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide?
The InChIKey is YYGOELDBAFYJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N3O5P/c1-24(2)19-28(33(38)36(25(3)32(37)34-4)30-15-17-31(40-5)18-16-30)23-42(39,41-6)22-27-13-10-14-29(20-27)35-21-26-11-8-7-9-12-26/h7-18,20,24-25,28,35H,19,21-23H2,1-6H3,(H,34,37).
What are the key properties of 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide?
2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide has a molecular weight of 593.71 g/mol, XLogP of 6.56, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 70290252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).