1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea

C45H48N7O6P3 — CID 90390049

IUPAC1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea
SMILESO=C(NCCN(CCNC(=O)NOP(c1ccccc1)c1ccccc1)CCNC(=O)NOP(c1ccccc1)c1ccccc1)NOP(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H48N7O6P3/c53-43(49-56-59(37-19-7-1-8-20-37)38-21-9-2-10-22-38)46-31-34-52(35-32-47-44(54)50-57-60(39-23-11-3-12-24-39)40-25-13-4-14-26-40)36-33-48-45(55)51-58-61(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2,(H2,46,49,53)(H2,47,50,54)(H2,48,51,55)
InChIKeyFYOUCCIKSXOQRQ-UHFFFAOYSA-N
MW875.84 g/mol
LogP5.12
Rot. Bonds21

About 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea

1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea (PubChem CID 90390049) has the molecular formula C45H48N7O6P3 and a molecular weight of 875.84 g/mol. Its IUPAC name is 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea.

Molecular Properties

Compound Name1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea
PubChem CID90390049
Molecular FormulaC45H48N7O6P3
Molecular Weight875.84 g/mol
Exact Mass875.29
IUPAC Name1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea
SMILESO=C(NCCN(CCNC(=O)NOP(c1ccccc1)c1ccccc1)CCNC(=O)NOP(c1ccccc1)c1ccccc1)NOP(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H48N7O6P3/c53-43(49-56-59(37-19-7-1-8-20-37)38-21-9-2-10-22-38)46-31-34-52(35-32-47-44(54)50-57-60(39-23-11-3-12-24-39)40-25-13-4-14-26-40)36-33-48-45(55)51-58-61(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2,(H2,46,49,53)(H2,47,50,54)(H2,48,51,55)
InChIKeyFYOUCCIKSXOQRQ-UHFFFAOYSA-N
XLogP5.12
TPSA154.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.84
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea 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

1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
1-phenoxy-3-prop-2-enylurea
CID 119090624
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
1-[2-(diethylamino)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877258
methyl 2-[3-(dibutylamino)propylcarbamoylamino]-3-phenylpropanoate
CID 4647807
1-[2-[bis[2-(phenylcarbamoylamino)ethyl]amino]ethyl]-3-phenylurea;dihydrogen phosphate;tetrabutylazanium
CID 139204737
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
N-[2-[bis(2-aminoethyl)amino]ethyl]-2,6-dimethoxybenzamide
CID 59001680
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[3-[[3-[2-[bis[3-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl]amino]propanoylamino]ethyl]amino]propanoylamino]ethyl]amino]propanamide
CID 11528319
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
CID 70412963

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea?
The IUPAC name of 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea (CID 90390049) is 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea.
What is the SMILES notation for 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea?
The canonical SMILES for 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea is O=C(NCCN(CCNC(=O)NOP(c1ccccc1)c1ccccc1)CCNC(=O)NOP(c1ccccc1)c1ccccc1)NOP(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea?
The InChIKey is FYOUCCIKSXOQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N7O6P3/c53-43(49-56-59(37-19-7-1-8-20-37)38-21-9-2-10-22-38)46-31-34-52(35-32-47-44(54)50-57-60(39-23-11-3-12-24-39)40-25-13-4-14-26-40)36-33-48-45(55)51-58-61(41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2,(H2,46,49,53)(H2,47,50,54)(H2,48,51,55).
What are the key properties of 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea?
1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea has a molecular weight of 875.84 g/mol, XLogP of 5.12, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(diphenylphosphanyloxycarbamoylamino)ethyl]amino]ethyl]-3-diphenylphosphanyloxyurea is sourced from PubChem (CID 90390049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).