N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide

C58H60N2O8P2 — CID 135084012

IUPACN-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide
SMILESCOCCOCOCC#Cc1ccc(P(c2ccc(C#CCOCOCCOC)cc2)c2ccccc2C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H60N2O8P2/c1-63-39-41-67-43-65-37-15-17-45-29-33-49(34-30-45)70(50-35-31-46(32-36-50)18-16-38-66-44-68-42-40-64-2)56-28-14-10-24-52(56)58(62)60-54-26-12-11-25-53(54)59-57(61)51-23-9-13-27-55(51)69(47-19-5-3-6-20-47)48-21-7-4-8-22-48/h3-10,13-14,19-24,27-36,53-54H,11-12,25-26,37-44H2,1-2H3,(H,59,61)(H,60,62)/t53-,54-/m1/s1
InChIKeyXOSQSXOTRFUJOY-RDTHBMROSA-N
MW975.07 g/mol
LogP6.65
Rot. Bonds22

About N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide

N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide (PubChem CID 135084012) has the molecular formula C58H60N2O8P2 and a molecular weight of 975.07 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide
PubChem CID135084012
Molecular FormulaC58H60N2O8P2
Molecular Weight975.07 g/mol
Exact Mass974.38
IUPAC NameN-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide
SMILESCOCCOCOCC#Cc1ccc(P(c2ccc(C#CCOCOCCOC)cc2)c2ccccc2C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C58H60N2O8P2/c1-63-39-41-67-43-65-37-15-17-45-29-33-49(34-30-45)70(50-35-31-46(32-36-50)18-16-38-66-44-68-42-40-64-2)56-28-14-10-24-52(56)58(62)60-54-26-12-11-25-53(54)59-57(61)51-23-9-13-27-55(51)69(47-19-5-3-6-20-47)48-21-7-4-8-22-48/h3-10,13-14,19-24,27-36,53-54H,11-12,25-26,37-44H2,1-2H3,(H,59,61)(H,60,62)/t53-,54-/m1/s1
InChIKeyXOSQSXOTRFUJOY-RDTHBMROSA-N
XLogP6.65
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.07
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide?
The IUPAC name of N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide (CID 135084012) is N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide.
What is the SMILES notation for N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide?
The canonical SMILES for N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide is COCCOCOCC#Cc1ccc(P(c2ccc(C#CCOCOCCOC)cc2)c2ccccc2C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide?
The InChIKey is XOSQSXOTRFUJOY-RDTHBMROSA-N. The full InChI is InChI=1S/C58H60N2O8P2/c1-63-39-41-67-43-65-37-15-17-45-29-33-49(34-30-45)70(50-35-31-46(32-36-50)18-16-38-66-44-68-42-40-64-2)56-28-14-10-24-52(56)58(62)60-54-26-12-11-25-53(54)59-57(61)51-23-9-13-27-55(51)69(47-19-5-3-6-20-47)48-21-7-4-8-22-48/h3-10,13-14,19-24,27-36,53-54H,11-12,25-26,37-44H2,1-2H3,(H,59,61)(H,60,62)/t53-,54-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide?
N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide has a molecular weight of 975.07 g/mol, XLogP of 6.65, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[2-bis[4-[3-(2-methoxyethoxymethoxy)prop-1-ynyl]phenyl]phosphanylbenzoyl]amino]cyclohexyl]-2-diphenylphosphanylbenzamide is sourced from PubChem (CID 135084012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).