(2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid

C30H39N3O9 — CID 155371286

IUPAC(2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid
SMILESCCCC(C)/C(=C/C(=O)Nc1cc(NC(=O)/C=C(\C(=O)O)C(C)C)cc(NC(=O)/C=C(\C(=O)O)C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H39N3O9/c1-8-9-17(4)22(28(39)40)14-25(35)32-19-10-18(31-24(34)13-21(16(2)3)27(37)38)11-20(12-19)33-26(36)15-23(29(41)42)30(5,6)7/h10-17H,8-9H2,1-7H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)/b21-13-,22-14-,23-15+
InChIKeyLALCZPBXXHLTSG-MSJCEGPESA-N
MW585.65 g/mol
LogP4.67
Rot. Bonds13

About (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid

(2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid (PubChem CID 155371286) has the molecular formula C30H39N3O9 and a molecular weight of 585.65 g/mol. Its IUPAC name is (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid
PubChem CID155371286
Molecular FormulaC30H39N3O9
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Name(2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid
SMILESCCCC(C)/C(=C/C(=O)Nc1cc(NC(=O)/C=C(\C(=O)O)C(C)C)cc(NC(=O)/C=C(\C(=O)O)C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C30H39N3O9/c1-8-9-17(4)22(28(39)40)14-25(35)32-19-10-18(31-24(34)13-21(16(2)3)27(37)38)11-20(12-19)33-26(36)15-23(29(41)42)30(5,6)7/h10-17H,8-9H2,1-7H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)/b21-13-,22-14-,23-15+
InChIKeyLALCZPBXXHLTSG-MSJCEGPESA-N
XLogP4.67
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 54.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid?
The IUPAC name of (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid (CID 155371286) is (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid.
What is the SMILES notation for (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid?
The canonical SMILES for (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid is CCCC(C)/C(=C/C(=O)Nc1cc(NC(=O)/C=C(\C(=O)O)C(C)C)cc(NC(=O)/C=C(\C(=O)O)C(C)(C)C)c1)C(=O)O.
What is the InChIKey of (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid?
The InChIKey is LALCZPBXXHLTSG-MSJCEGPESA-N. The full InChI is InChI=1S/C30H39N3O9/c1-8-9-17(4)22(28(39)40)14-25(35)32-19-10-18(31-24(34)13-21(16(2)3)27(37)38)11-20(12-19)33-26(36)15-23(29(41)42)30(5,6)7/h10-17H,8-9H2,1-7H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)/b21-13-,22-14-,23-15+.
What are the key properties of (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid?
(2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid has a molecular weight of 585.65 g/mol, XLogP of 4.67, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[3-[[(Z)-3-carboxy-4,4-dimethylpent-2-enoyl]amino]-5-[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-2-oxoethylidene]-3-methylhexanoic acid is sourced from PubChem (CID 155371286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).