2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)

C24H30F6N6O10 — CID 172809084

IUPAC2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)NCCCCN1C(=O)C=CC1=O)C(N)C(=O)NCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O6.2C2HF3O2/c21-17(19(31)23-9-1-3-11-25-13(27)5-6-14(25)28)18(22)20(32)24-10-2-4-12-26-15(29)7-8-16(26)30;2*3-2(4,5)1(6)7/h5-8,17-18H,1-4,9-12,21-22H2,(H,23,31)(H,24,32);2*(H,6,7)
InChIKeyRXMTWJAHXDKWJO-UHFFFAOYSA-N
MW676.52 g/mol
LogP-1.45
Rot. Bonds13

About 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)

2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172809084) has the molecular formula C24H30F6N6O10 and a molecular weight of 676.52 g/mol. Its IUPAC name is 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID172809084
Molecular FormulaC24H30F6N6O10
Molecular Weight676.52 g/mol
Exact Mass676.19
IUPAC Name2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)NCCCCN1C(=O)C=CC1=O)C(N)C(=O)NCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O6.2C2HF3O2/c21-17(19(31)23-9-1-3-11-25-13(27)5-6-14(25)28)18(22)20(32)24-10-2-4-12-26-15(29)7-8-16(26)30;2*3-2(4,5)1(6)7/h5-8,17-18H,1-4,9-12,21-22H2,(H,23,31)(H,24,32);2*(H,6,7)
InChIKeyRXMTWJAHXDKWJO-UHFFFAOYSA-N
XLogP-1.45
TPSA259.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.52
LogP ≤ 5-1.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N,N'-(6-(6-aminohexylamino)-6-oxohexane-1,5-diyl)bis(3-maleimido-propanamide)
CID 121234077
Bis-maleimides-amine trifluoroacetate
CID 131876673
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide
CID 67459428
(2S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoic acid
CID 146638020
4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid
CID 150959697
4-[[4-(3-Carboxypropylamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]butanoic acid
CID 152040620
(2S)-2-[[(2S)-2-[[4-[bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 155444740
4-[[4-(3-Carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid
CID 156436808
4-[[2-[[4-[[2-(3-Carboxypropylamino)-2-oxoethyl]amino]-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]butanoic acid
CID 156462482
4-[[(2R,3S)-4-(3-carboxypropylamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]butanoic acid
CID 156462485
4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
CID 156901218
4-[[4-(3-Carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
CID 156901229

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid) (CID 172809084) is 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid) is NC(C(=O)NCCCCN1C(=O)C=CC1=O)C(N)C(=O)NCCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RXMTWJAHXDKWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6.2C2HF3O2/c21-17(19(31)23-9-1-3-11-25-13(27)5-6-14(25)28)18(22)20(32)24-10-2-4-12-26-15(29)7-8-16(26)30;2*3-2(4,5)1(6)7/h5-8,17-18H,1-4,9-12,21-22H2,(H,23,31)(H,24,32);2*(H,6,7).
What are the key properties of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 676.52 g/mol, XLogP of -1.45, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172809084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).