[carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid

C16H14N4O10 — CID 172828614

IUPAC[carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid
SMILESO=C1C=CC(=O)N1CCC(=O)N(C(=O)O)N(C(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H14N4O10/c21-9-1-2-10(22)17(9)7-5-13(25)19(15(27)28)20(16(29)30)14(26)6-8-18-11(23)3-4-12(18)24/h1-4H,5-8H2,(H,27,28)(H,29,30)
InChIKeyVFFKCHKRBSFAST-UHFFFAOYSA-N
MW422.31 g/mol
LogP-1.46
Rot. Bonds6

About [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid

[carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid (PubChem CID 172828614) has the molecular formula C16H14N4O10 and a molecular weight of 422.31 g/mol. Its IUPAC name is [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid.

Molecular Properties

Compound Name[carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid
PubChem CID172828614
Molecular FormulaC16H14N4O10
Molecular Weight422.31 g/mol
Exact Mass422.07
IUPAC Name[carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid
SMILESO=C1C=CC(=O)N1CCC(=O)N(C(=O)O)N(C(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C16H14N4O10/c21-9-1-2-10(22)17(9)7-5-13(25)19(15(27)28)20(16(29)30)14(26)6-8-18-11(23)3-4-12(18)24/h1-4H,5-8H2,(H,27,28)(H,29,30)
InChIKeyVFFKCHKRBSFAST-UHFFFAOYSA-N
XLogP-1.46
TPSA189.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 89906920
CID 89906920
3-[[2-Carboxyethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoic acid
CID 118483293
4-[[3-Carboxypropanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 118491581
3-[[(3-Amino-3-oxopropyl)-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanamide
CID 134495372
[3-(2,5-Dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-propanoyloxyamino]amino] propanoate
CID 149926115

Frequently Asked Questions

What is the IUPAC name of [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid?
The IUPAC name of [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid (CID 172828614) is [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid.
What is the SMILES notation for [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid?
The canonical SMILES for [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid is O=C1C=CC(=O)N1CCC(=O)N(C(=O)O)N(C(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid?
The InChIKey is VFFKCHKRBSFAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O10/c21-9-1-2-10(22)17(9)7-5-13(25)19(15(27)28)20(16(29)30)14(26)6-8-18-11(23)3-4-12(18)24/h1-4H,5-8H2,(H,27,28)(H,29,30).
What are the key properties of [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid?
[carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid has a molecular weight of 422.31 g/mol, XLogP of -1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]carbamic acid is sourced from PubChem (CID 172828614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).