[[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate

C26H32N6O12 — CID 150304630

IUPAC[[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate
SMILESCCCC(=O)ONC(=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(=O)NOC(=O)CCC
InChIInChI=1S/C26H32N6O12/c1-3-5-21(39)43-29-25(41)23(27-15(33)11-13-31-17(35)7-8-18(31)36)24(26(42)30-44-22(40)6-4-2)28-16(34)12-14-32-19(37)9-10-20(32)38/h7-10,23-24H,3-6,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,41)(H,30,42)
InChIKeyGKIISIDWSGQJIS-UHFFFAOYSA-N
MW620.57 g/mol
LogP-2.66
Rot. Bonds15

About [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate

[[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate (PubChem CID 150304630) has the molecular formula C26H32N6O12 and a molecular weight of 620.57 g/mol. Its IUPAC name is [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate.

Molecular Properties

Compound Name[[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate
PubChem CID150304630
Molecular FormulaC26H32N6O12
Molecular Weight620.57 g/mol
Exact Mass620.21
IUPAC Name[[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate
SMILESCCCC(=O)ONC(=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(=O)NOC(=O)CCC
InChIInChI=1S/C26H32N6O12/c1-3-5-21(39)43-29-25(41)23(27-15(33)11-13-31-17(35)7-8-18(31)36)24(26(42)30-44-22(40)6-4-2)28-16(34)12-14-32-19(37)9-10-20(32)38/h7-10,23-24H,3-6,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,41)(H,30,42)
InChIKeyGKIISIDWSGQJIS-UHFFFAOYSA-N
XLogP-2.66
TPSA243.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate?
The IUPAC name of [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate (CID 150304630) is [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate.
What is the SMILES notation for [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate?
The canonical SMILES for [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate is CCCC(=O)ONC(=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(=O)NOC(=O)CCC.
What is the InChIKey of [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate?
The InChIKey is GKIISIDWSGQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O12/c1-3-5-21(39)43-29-25(41)23(27-15(33)11-13-31-17(35)7-8-18(31)36)24(26(42)30-44-22(40)6-4-2)28-16(34)12-14-32-19(37)9-10-20(32)38/h7-10,23-24H,3-6,11-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,41)(H,30,42).
What are the key properties of [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate?
[[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate has a molecular weight of 620.57 g/mol, XLogP of -2.66, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(butanoyloxyamino)-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino] butanoate is sourced from PubChem (CID 150304630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).