N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide

C21H38I2N5O5P — CID 155066176

IUPACN',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide
SMILESCNC(CCCCNC(=O)CCCCC(=O)N(CCNC(=O)CI)CCNC(=O)CI)C(=O)P
InChIInChI=1S/C21H38I2N5O5P/c1-24-16(21(33)34)6-4-5-9-25-17(29)7-2-3-8-20(32)28(12-10-26-18(30)14-22)13-11-27-19(31)15-23/h16,24H,2-15,34H2,1H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyMDPRCMXFNUZJFI-UHFFFAOYSA-N
MW725.35 g/mol
LogP0.75
Rot. Bonds20

About N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide

N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide (PubChem CID 155066176) has the molecular formula C21H38I2N5O5P and a molecular weight of 725.35 g/mol. Its IUPAC name is N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide.

Molecular Properties

Compound NameN',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide
PubChem CID155066176
Molecular FormulaC21H38I2N5O5P
Molecular Weight725.35 g/mol
Exact Mass725.07
IUPAC NameN',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide
SMILESCNC(CCCCNC(=O)CCCCC(=O)N(CCNC(=O)CI)CCNC(=O)CI)C(=O)P
InChIInChI=1S/C21H38I2N5O5P/c1-24-16(21(33)34)6-4-5-9-25-17(29)7-2-3-8-20(32)28(12-10-26-18(30)14-22)13-11-27-19(31)15-23/h16,24H,2-15,34H2,1H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyMDPRCMXFNUZJFI-UHFFFAOYSA-N
XLogP0.75
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.35
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
2-iodo-N-[(5S)-5-[(2-iodoacetyl)amino]-6-oxoheptyl]acetamide
CID 118136970
6-[3-[2-[3-[bis[2-(2-aminoethoxy)ethyl]amino]-3-oxopropoxy]ethoxy]propanoylamino]-2-(methylamino)hexanamide
CID 178093292
N-[2-[2-acetamidoethyl(hexadecanoyl)amino]ethyl]hexadecanamide
CID 3020501
N-[2-[2-(2-aminoethylamino)ethyl-docosanoylamino]ethyl]docosanamide
CID 21492333
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
N-[2-[2-aminoethyl(dodecanoyl)amino]ethyl]dodecanamide
CID 13255836
N-[2-[2-aminoethyl(decanoyl)amino]ethyl]hexadecanamide
CID 102064097

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide?
The IUPAC name of N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide (CID 155066176) is N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide.
What is the SMILES notation for N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide?
The canonical SMILES for N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide is CNC(CCCCNC(=O)CCCCC(=O)N(CCNC(=O)CI)CCNC(=O)CI)C(=O)P.
What is the InChIKey of N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide?
The InChIKey is MDPRCMXFNUZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38I2N5O5P/c1-24-16(21(33)34)6-4-5-9-25-17(29)7-2-3-8-20(32)28(12-10-26-18(30)14-22)13-11-27-19(31)15-23/h16,24H,2-15,34H2,1H3,(H,25,29)(H,26,30)(H,27,31).
What are the key properties of N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide?
N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide has a molecular weight of 725.35 g/mol, XLogP of 0.75, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[2-[(2-iodoacetyl)amino]ethyl]-N-[5-(methylamino)-6-oxo-6-phosphanylhexyl]hexanediamide is sourced from PubChem (CID 155066176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).