3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide

C48H48N4O4P2 — CID 122367986

IUPAC3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)C(=O)NCCCCNC(=O)[C@H](C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H48N4O4P2/c1-35(51-47(55)37-19-17-29-43(33-37)57(39-21-7-3-8-22-39)40-23-9-4-10-24-40)45(53)49-31-15-16-32-50-46(54)36(2)52-48(56)38-20-18-30-44(34-38)58(41-25-11-5-12-26-41)42-27-13-6-14-28-42/h3-14,17-30,33-36H,15-16,31-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)/t35-,36-/m0/s1
InChIKeyWGOMMTXYRBYADO-ZPGRZCPFSA-N
MW806.88 g/mol
LogP5.15
Rot. Bonds17

About 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide

3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 122367986) has the molecular formula C48H48N4O4P2 and a molecular weight of 806.88 g/mol. Its IUPAC name is 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide
PubChem CID122367986
Molecular FormulaC48H48N4O4P2
Molecular Weight806.88 g/mol
Exact Mass806.32
IUPAC Name3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)C(=O)NCCCCNC(=O)[C@H](C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H48N4O4P2/c1-35(51-47(55)37-19-17-29-43(33-37)57(39-21-7-3-8-22-39)40-23-9-4-10-24-40)45(53)49-31-15-16-32-50-46(54)36(2)52-48(56)38-20-18-30-44(34-38)58(41-25-11-5-12-26-41)42-27-13-6-14-28-42/h3-14,17-30,33-36H,15-16,31-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)/t35-,36-/m0/s1
InChIKeyWGOMMTXYRBYADO-ZPGRZCPFSA-N
XLogP5.15
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 55.15
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'}

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Related Compounds

3-diphenylphosphanyl-N-[(2S)-1-[2-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 122367982
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[1-[(5-hydroxy-4-methylpentyl)amino]-1-oxopropan-2-yl]benzamide
CID 103861524
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-fluoro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992916
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
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Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide (CID 122367986) is 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1)C(=O)NCCCCNC(=O)[C@H](C)NC(=O)c1cccc(P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is WGOMMTXYRBYADO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C48H48N4O4P2/c1-35(51-47(55)37-19-17-29-43(33-37)57(39-21-7-3-8-22-39)40-23-9-4-10-24-40)45(53)49-31-15-16-32-50-46(54)36(2)52-48(56)38-20-18-30-44(34-38)58(41-25-11-5-12-26-41)42-27-13-6-14-28-42/h3-14,17-30,33-36H,15-16,31-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,55)(H,52,56)/t35-,36-/m0/s1.
What are the key properties of 3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide?
3-diphenylphosphanyl-N-[(2S)-1-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 806.88 g/mol, XLogP of 5.15, 17 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-[4-[[(2S)-2-[(3-diphenylphosphanylbenzoyl)amino]propanoyl]amino]butylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 122367986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).