4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid

C20H40N6O5 — CID 90971469

IUPAC4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCC(N=O)C(C)(C)NCCN(CCNC(=O)CCC(=O)O)CCNC(C)(C)C(C)N=O
InChIInChI=1S/C20H40N6O5/c1-15(24-30)19(3,4)22-10-13-26(12-9-21-17(27)7-8-18(28)29)14-11-23-20(5,6)16(2)25-31/h15-16,22-23H,7-14H2,1-6H3,(H,21,27)(H,28,29)
InChIKeyBVBPXHVVQCKMJV-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.32
Rot. Bonds18

About 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 90971469) has the molecular formula C20H40N6O5 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID90971469
Molecular FormulaC20H40N6O5
Molecular Weight444.58 g/mol
Exact Mass444.31
IUPAC Name4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCC(N=O)C(C)(C)NCCN(CCNC(=O)CCC(=O)O)CCNC(C)(C)C(C)N=O
InChIInChI=1S/C20H40N6O5/c1-15(24-30)19(3,4)22-10-13-26(12-9-21-17(27)7-8-18(28)29)14-11-23-20(5,6)16(2)25-31/h15-16,22-23H,7-14H2,1-6H3,(H,21,27)(H,28,29)
InChIKeyBVBPXHVVQCKMJV-UHFFFAOYSA-N
XLogP1.32
TPSA152.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoyl]amino]-5-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[4-carboxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 91573688
N-[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]acetamide
CID 123710899
4-[2-[2-[3-[2-[3-[4-[bis[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]butyl-[3-[2-[bis[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(3-carboxypropanoylamino)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl]-2-(3-carboxypropanoylamino)hydrazinyl]-4-oxobutanoic acid
CID 177431056
N'-[2-[bis[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]amino]ethyl]-N-propylbutanediamide
CID 59107940
4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 86615121
4-[2-[2-[2-[bis[2-[2-[3-carboxypropanoyl-[2-(2-methylpropanoylamino)ethyl]amino]ethyl-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]amino]ethyl-[2-[2-[3-carboxypropanoyl-[2-(2-methylpropanoylamino)ethyl]amino]ethyl-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]amino]ethyl-[2-(2-methylpropanoylamino)ethyl]amino]ethyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-oxobutanoic acid
CID 132601810
4-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-4-oxobutanoic acid
CID 28745891
N-[2-(diethylamino)ethyl]-4,4-dimethylpentanamide
CID 59170011
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
3-[2-acetamidoethyl(2-methylpropyl)amino]propanoic acid
CID 82328942
4-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 54900854
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid (CID 90971469) is 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid is CC(N=O)C(C)(C)NCCN(CCNC(=O)CCC(=O)O)CCNC(C)(C)C(C)N=O.
What is the InChIKey of 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is BVBPXHVVQCKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O5/c1-15(24-30)19(3,4)22-10-13-26(12-9-21-17(27)7-8-18(28)29)14-11-23-20(5,6)16(2)25-31/h15-16,22-23H,7-14H2,1-6H3,(H,21,27)(H,28,29).
What are the key properties of 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 444.58 g/mol, XLogP of 1.32, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[2-[(2-methyl-3-nitrosobutan-2-yl)amino]ethyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 90971469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).