4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid

C23H28N4O11 — CID 130246133

IUPAC4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESC/C=C\C(=O)N(C)CCC(=O)N(C(=O)CCC(=O)O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C23H28N4O11/c1-3-4-15(28)24(2)13-11-20(33)26(18(31)7-9-22(35)36)27(19(32)8-10-23(37)38)21(34)12-14-25-16(29)5-6-17(25)30/h3-6H,7-14H2,1-2H3,(H,35,36)(H,37,38)/b4-3-
InChIKeyYUMPUYQTPSQFJE-ARJAWSKDSA-N
MW536.49 g/mol
LogP-0.92
Rot. Bonds13

About 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid

4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 130246133) has the molecular formula C23H28N4O11 and a molecular weight of 536.49 g/mol. Its IUPAC name is 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID130246133
Molecular FormulaC23H28N4O11
Molecular Weight536.49 g/mol
Exact Mass536.18
IUPAC Name4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESC/C=C\C(=O)N(C)CCC(=O)N(C(=O)CCC(=O)O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C23H28N4O11/c1-3-4-15(28)24(2)13-11-20(33)26(18(31)7-9-22(35)36)27(19(32)8-10-23(37)38)21(34)12-14-25-16(29)5-6-17(25)30/h3-6H,7-14H2,1-2H3,(H,35,36)(H,37,38)/b4-3-
InChIKeyYUMPUYQTPSQFJE-ARJAWSKDSA-N
XLogP-0.92
TPSA207.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid (CID 130246133) is 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid is C/C=C\C(=O)N(C)CCC(=O)N(C(=O)CCC(=O)O)N(C(=O)CCC(=O)O)C(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YUMPUYQTPSQFJE-ARJAWSKDSA-N. The full InChI is InChI=1S/C23H28N4O11/c1-3-4-15(28)24(2)13-11-20(33)26(18(31)7-9-22(35)36)27(19(32)8-10-23(37)38)21(34)12-14-25-16(29)5-6-17(25)30/h3-6H,7-14H2,1-2H3,(H,35,36)(H,37,38)/b4-3-.
What are the key properties of 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid?
4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 536.49 g/mol, XLogP of -0.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(Z)-but-2-enoyl]-methylamino]propanoyl-(3-carboxypropanoyl)amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130246133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).