diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate

C23H33Cl2N6O7P — CID 144985617

IUPACdiaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate
SMILESC/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(NC(=O)OP)cc1.CC(=O)OC(N)N.ClCCl
InChIInChI=1S/C19H23N4O5P.C3H8N2O2.CH2Cl2/c1-13(14-6-8-15(9-7-14)20-19(27)28-29)21-22-16(24)5-3-2-4-12-23-17(25)10-11-18(23)26;1-2(6)7-3(4)5;2-1-3/h6-11H,2-5,12,29H2,1H3,(H,20,27)(H,22,24);3H,4-5H2,1H3;1H2/b21-13+;;
InChIKeyRAQBANBLOSSJHN-ORKRDPRMSA-N
MW607.43 g/mol
LogP2.52
Rot. Bonds10

About diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate

diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate (PubChem CID 144985617) has the molecular formula C23H33Cl2N6O7P and a molecular weight of 607.43 g/mol. Its IUPAC name is diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate.

Molecular Properties

Compound Namediaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate
PubChem CID144985617
Molecular FormulaC23H33Cl2N6O7P
Molecular Weight607.43 g/mol
Exact Mass606.15
IUPAC Namediaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate
SMILESC/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(NC(=O)OP)cc1.CC(=O)OC(N)N.ClCCl
InChIInChI=1S/C19H23N4O5P.C3H8N2O2.CH2Cl2/c1-13(14-6-8-15(9-7-14)20-19(27)28-29)21-22-16(24)5-3-2-4-12-23-17(25)10-11-18(23)26;1-2(6)7-3(4)5;2-1-3/h6-11H,2-5,12,29H2,1H3,(H,20,27)(H,22,24);3H,4-5H2,1H3;1H2/b21-13+;;
InChIKeyRAQBANBLOSSJHN-ORKRDPRMSA-N
XLogP2.52
TPSA195.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.43
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[(E)-1-(4-propan-2-ylphenyl)ethylideneamino]hexanamide
CID 138751819
N-(4-acetylphenyl)-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 144604040
6-(2,5-dioxopyrrol-1-yl)-N-(propan-2-ylideneamino)hexanamide
CID 25001613
N,N'-bis[1-(4-aminophenyl)ethylideneamino]octanediamide
CID 4586480
azanide;cobalt;6-(2,5-dioxopyrrol-1-yl)-N-(propan-2-ylideneamino)hexanamide;propane
CID 160792988
N,N'-bis[(Z)-1-(4-hydroxyphenyl)ethylideneamino]nonanediamide
CID 136878224
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]octanediamide
CID 3411990
5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
CID 6155679
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
N,N'-bis[1-(4-fluorophenyl)ethylideneamino]octanediamide
CID 4172268
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]heptanamide
CID 6379660

Frequently Asked Questions

What is the IUPAC name of diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate?
The IUPAC name of diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate (CID 144985617) is diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate.
What is the SMILES notation for diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate?
The canonical SMILES for diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate is C/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=O)c1ccc(NC(=O)OP)cc1.CC(=O)OC(N)N.ClCCl.
What is the InChIKey of diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate?
The InChIKey is RAQBANBLOSSJHN-ORKRDPRMSA-N. The full InChI is InChI=1S/C19H23N4O5P.C3H8N2O2.CH2Cl2/c1-13(14-6-8-15(9-7-14)20-19(27)28-29)21-22-16(24)5-3-2-4-12-23-17(25)10-11-18(23)26;1-2(6)7-3(4)5;2-1-3/h6-11H,2-5,12,29H2,1H3,(H,20,27)(H,22,24);3H,4-5H2,1H3;1H2/b21-13+;;.
What are the key properties of diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate?
diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate has a molecular weight of 607.43 g/mol, XLogP of 2.52, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethyl acetate;dichloromethane;phosphanyl N-[4-[(E)-N-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-C-methylcarbonimidoyl]phenyl]carbamate is sourced from PubChem (CID 144985617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).