2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide

C54H62N4O2P2 — CID 11593126

IUPAC2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN[C@H]1CCCC[C@@H]1NC[C@@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C)NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H62N4O2P2/c1-39(2)49(57-53(59)45-31-17-21-35-51(45)61(41-23-9-5-10-24-41)42-25-11-6-12-26-42)37-55-47-33-19-20-34-48(47)56-38-50(40(3)4)58-54(60)46-32-18-22-36-52(46)62(43-27-13-7-14-28-43)44-29-15-8-16-30-44/h5-18,21-32,35-36,39-40,47-50,55-56H,19-20,33-34,37-38H2,1-4H3,(H,57,59)(H,58,60)/t47-,48-,49+,50+/m0/s1
InChIKeyAHCMEEXKQXNPRP-NDQIPAMZSA-N
MW861.06 g/mol
LogP7.90
Rot. Bonds18

About 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide

2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide (PubChem CID 11593126) has the molecular formula C54H62N4O2P2 and a molecular weight of 861.06 g/mol. Its IUPAC name is 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide
PubChem CID11593126
Molecular FormulaC54H62N4O2P2
Molecular Weight861.06 g/mol
Exact Mass860.43
IUPAC Name2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN[C@H]1CCCC[C@@H]1NC[C@@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C)NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H62N4O2P2/c1-39(2)49(57-53(59)45-31-17-21-35-51(45)61(41-23-9-5-10-24-41)42-25-11-6-12-26-42)37-55-47-33-19-20-34-48(47)56-38-50(40(3)4)58-54(60)46-32-18-22-36-52(46)62(43-27-13-7-14-28-43)44-29-15-8-16-30-44/h5-18,21-32,35-36,39-40,47-50,55-56H,19-20,33-34,37-38H2,1-4H3,(H,57,59)(H,58,60)/t47-,48-,49+,50+/m0/s1
InChIKeyAHCMEEXKQXNPRP-NDQIPAMZSA-N
XLogP7.90
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.06
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide with MolForge

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Related Compounds

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4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide
CID 11650072
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CID 102179617
N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]benzamide
CID 154702963
[2-(2-diphenylphosphanylbenzoyl)phenyl]-methyl-diphenylphosphanium
CID 88589569
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CID 155083999
1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
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tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
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CID 61465472
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Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide (CID 11593126) is 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](CN[C@H]1CCCC[C@@H]1NC[C@@H](NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C)NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide?
The InChIKey is AHCMEEXKQXNPRP-NDQIPAMZSA-N. The full InChI is InChI=1S/C54H62N4O2P2/c1-39(2)49(57-53(59)45-31-17-21-35-51(45)61(41-23-9-5-10-24-41)42-25-11-6-12-26-42)37-55-47-33-19-20-34-48(47)56-38-50(40(3)4)58-54(60)46-32-18-22-36-52(46)62(43-27-13-7-14-28-43)44-29-15-8-16-30-44/h5-18,21-32,35-36,39-40,47-50,55-56H,19-20,33-34,37-38H2,1-4H3,(H,57,59)(H,58,60)/t47-,48-,49+,50+/m0/s1.
What are the key properties of 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide?
2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide has a molecular weight of 861.06 g/mol, XLogP of 7.90, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphanyl-N-[(2S)-1-[[(1S,2S)-2-[[(2S)-2-[(2-diphenylphosphanylbenzoyl)amino]-3-methylbutyl]amino]cyclohexyl]amino]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 11593126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).