(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate

C17H25I2N5O7 — CID 135352502

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
SMILESO=C(CI)NCCN(CCNC(=O)CI)C(=O)NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H25I2N5O7/c18-10-12(25)20-6-8-23(9-7-21-13(26)11-19)17(30)22-5-1-2-16(29)31-24-14(27)3-4-15(24)28/h1-11H2,(H,20,25)(H,21,26)(H,22,30)
InChIKeyDAVFWPQOUYCXCV-UHFFFAOYSA-N
MW665.22 g/mol
LogP-0.51
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate (PubChem CID 135352502) has the molecular formula C17H25I2N5O7 and a molecular weight of 665.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
PubChem CID135352502
Molecular FormulaC17H25I2N5O7
Molecular Weight665.22 g/mol
Exact Mass664.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate
SMILESO=C(CI)NCCN(CCNC(=O)CI)C(=O)NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H25I2N5O7/c18-10-12(25)20-6-8-23(9-7-21-13(26)11-19)17(30)22-5-1-2-16(29)31-24-14(27)3-4-15(24)28/h1-11H2,(H,20,25)(H,21,26)(H,22,30)
InChIKeyDAVFWPQOUYCXCV-UHFFFAOYSA-N
XLogP-0.51
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoic acid
CID 135352491
(2,5-dioxopyrrolidin-1-yl) 3-[2-[(2-iodoacetyl)amino]ethylsulfonyl]propanoate
CID 134455267
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[3-[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoylamino]octanoate
CID 118440512
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 2-[4-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]phenyl]acetate
CID 167094690
(2,5-dioxopyrrolidin-1-yl) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
CID 118440608
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
(2,5-dioxopyrrolidin-1-yl) 5-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]pentanoate
CID 20779685
(2,5-dioxopyrrolidin-1-yl) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate (CID 135352502) is (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate is O=C(CI)NCCN(CCNC(=O)CI)C(=O)NCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate?
The InChIKey is DAVFWPQOUYCXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25I2N5O7/c18-10-12(25)20-6-8-23(9-7-21-13(26)11-19)17(30)22-5-1-2-16(29)31-24-14(27)3-4-15(24)28/h1-11H2,(H,20,25)(H,21,26)(H,22,30).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate has a molecular weight of 665.22 g/mol, XLogP of -0.51, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[bis[2-[(2-iodoacetyl)amino]ethyl]carbamoylamino]butanoate is sourced from PubChem (CID 135352502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).