2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide

C44H44N2O2P2 — CID 155083999

IUPAC2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide
SMILESC=C/C=C(\C=C)P(c1ccccc1)c1ccccc1C(O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H44N2O2P2/c1-3-20-33(4-2)49(34-21-8-5-9-22-34)41-31-18-14-27-37(41)43(47)45-39-29-16-17-30-40(39)46-44(48)38-28-15-19-32-42(38)50(35-23-10-6-11-24-35)36-25-12-7-13-26-36/h3-15,18-28,31-32,39-40,43,45,47H,1-2,16-17,29-30H2,(H,46,48)/b33-20+/t39-,40-,43?,49?/m1/s1
InChIKeyMSNWRCJVWQJJEI-TWSXJMFMSA-N
MW694.80 g/mol
LogP7.46
Rot. Bonds13

About 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide

2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide (PubChem CID 155083999) has the molecular formula C44H44N2O2P2 and a molecular weight of 694.80 g/mol. Its IUPAC name is 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide
PubChem CID155083999
Molecular FormulaC44H44N2O2P2
Molecular Weight694.80 g/mol
Exact Mass694.29
IUPAC Name2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide
SMILESC=C/C=C(\C=C)P(c1ccccc1)c1ccccc1C(O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H44N2O2P2/c1-3-20-33(4-2)49(34-21-8-5-9-22-34)41-31-18-14-27-37(41)43(47)45-39-29-16-17-30-40(39)46-44(48)38-28-15-19-32-42(38)50(35-23-10-6-11-24-35)36-25-12-7-13-26-36/h3-15,18-28,31-32,39-40,43,45,47H,1-2,16-17,29-30H2,(H,46,48)/b33-20+/t39-,40-,43?,49?/m1/s1
InChIKeyMSNWRCJVWQJJEI-TWSXJMFMSA-N
XLogP7.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.80
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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
N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide
CID 135084012
tert-butyl (3R,4R)-3,4-bis[(2-diphenylphosphanylbenzoyl)amino]pyrrolidine-1-carboxylate
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2-diphenylphosphanyl-N-[(1S,2S)-1-[(2-diphenylphosphanylbenzoyl)amino]-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 102179617
2-methyl-N-[(1S,2S)-2-[(2-methylbenzoyl)amino]cyclohexyl]benzamide
CID 979091
CID 11491524
CID 11491524
2-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415091
2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415090
2-iodyl-N-[(1S,2S)-2-[(2-iodylbenzoyl)amino]cyclohexyl]benzamide
CID 132919153
2-diphenylphosphoryl-N-[(1R,2R)-2-[(2-diphenylphosphorylbenzoyl)amino]cyclohexyl]benzamide
CID 100933455
N-[(1S,2S)-2-hydroxycyclohexyl]-2-prop-2-enoxybenzamide
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CID 149362786

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide?
The IUPAC name of 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide (CID 155083999) is 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide?
The canonical SMILES for 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide is C=C/C=C(\C=C)P(c1ccccc1)c1ccccc1C(O)N[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide?
The InChIKey is MSNWRCJVWQJJEI-TWSXJMFMSA-N. The full InChI is InChI=1S/C44H44N2O2P2/c1-3-20-33(4-2)49(34-21-8-5-9-22-34)41-31-18-14-27-37(41)43(47)45-39-29-16-17-30-40(39)46-44(48)38-28-15-19-32-42(38)50(35-23-10-6-11-24-35)36-25-12-7-13-26-36/h3-15,18-28,31-32,39-40,43,45,47H,1-2,16-17,29-30H2,(H,46,48)/b33-20+/t39-,40-,43?,49?/m1/s1.
What are the key properties of 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide?
2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide has a molecular weight of 694.80 g/mol, XLogP of 7.46, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphanyl-N-[(1R,2R)-2-[[[2-[[(3E)-hexa-1,3,5-trien-3-yl]-phenylphosphanyl]phenyl]-hydroxymethyl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 155083999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).