3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide

C46H44N4O4P2 — CID 122367982

IUPAC3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)C(=O)NCCNC(=O)[C@H](C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H44N4O4P2/c1-33(49-45(53)35-17-15-27-41(31-35)55(37-19-7-3-8-20-37)38-21-9-4-10-22-38)43(51)47-29-30-48-44(52)34(2)50-46(54)36-18-16-28-42(32-36)56(39-23-11-5-12-24-39)40-25-13-6-14-26-40/h3-28,31-34H,29-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t33-,34-/m0/s1
InChIKeyCSGRPVZNNHOWCA-HEVIKAOCSA-N
MW778.83 g/mol
LogP4.37
Rot. Bonds15

About 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide

3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 122367982) has the molecular formula C46H44N4O4P2 and a molecular weight of 778.83 g/mol. Its IUPAC name is 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
PubChem CID122367982
Molecular FormulaC46H44N4O4P2
Molecular Weight778.83 g/mol
Exact Mass778.28
IUPAC Name3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)C(=O)NCCNC(=O)[C@H](C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H44N4O4P2/c1-33(49-45(53)35-17-15-27-41(31-35)55(37-19-7-3-8-20-37)38-21-9-4-10-22-38)43(51)47-29-30-48-44(52)34(2)50-46(54)36-18-16-28-42(32-36)56(39-23-11-5-12-24-39)40-25-13-6-14-26-40/h3-28,31-34H,29-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t33-,34-/m0/s1
InChIKeyCSGRPVZNNHOWCA-HEVIKAOCSA-N
XLogP4.37
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.83
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide
CID 122367986
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872
N-[(2S)-1-[[(3S)-3-hydroxy-3-phenylpropyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 97007071
N-[1-oxo-1-[[(E)-pent-3-enyl]amino]propan-2-yl]benzamide
CID 115628431
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid
CID 107832949

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide (CID 122367982) is 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)C(=O)NCCNC(=O)[C@H](C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is CSGRPVZNNHOWCA-HEVIKAOCSA-N. The full InChI is InChI=1S/C46H44N4O4P2/c1-33(49-45(53)35-17-15-27-41(31-35)55(37-19-7-3-8-20-37)38-21-9-4-10-22-38)43(51)47-29-30-48-44(52)34(2)50-46(54)36-18-16-28-42(32-36)56(39-23-11-5-12-24-39)40-25-13-6-14-26-40/h3-28,31-34H,29-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)/t33-,34-/m0/s1.
What are the key properties of 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide?
3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 778.83 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 122367982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).