(Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid

C27H33N3O9 — CID 155608187

IUPAC(Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid
SMILESCC(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)c1)C(=O)O
InChIInChI=1S/C27H33N3O9/c1-13(2)19(25(34)35)10-22(31)28-16-7-17(29-23(32)11-20(14(3)4)26(36)37)9-18(8-16)30-24(33)12-21(15(5)6)27(38)39/h7-15H,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/b19-10-,20-11-,21-12-
InChIKeyBKDUQCZDEMXVNW-XWBZMVROSA-N
MW543.57 g/mol
LogP3.50
Rot. Bonds12

About (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid

(Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid (PubChem CID 155608187) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid
PubChem CID155608187
Molecular FormulaC27H33N3O9
Molecular Weight543.57 g/mol
Exact Mass543.22
IUPAC Name(Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid
SMILESCC(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)c1)C(=O)O
InChIInChI=1S/C27H33N3O9/c1-13(2)19(25(34)35)10-22(31)28-16-7-17(29-23(32)11-20(14(3)4)26(36)37)9-18(8-16)30-24(33)12-21(15(5)6)27(38)39/h7-15H,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/b19-10-,20-11-,21-12-
InChIKeyBKDUQCZDEMXVNW-XWBZMVROSA-N
XLogP3.50
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid?
The IUPAC name of (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid (CID 155608187) is (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid is CC(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)c1)C(=O)O.
What is the InChIKey of (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid?
The InChIKey is BKDUQCZDEMXVNW-XWBZMVROSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-13(2)19(25(34)35)10-22(31)28-16-7-17(29-23(32)11-20(14(3)4)26(36)37)9-18(8-16)30-24(33)12-21(15(5)6)27(38)39/h7-15H,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39)/b19-10-,20-11-,21-12-.
What are the key properties of (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid?
(Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid has a molecular weight of 543.57 g/mol, XLogP of 3.50, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,5-bis[[(Z)-3-carboxy-4-methylpent-2-enoyl]amino]anilino]-4-oxo-2-propan-2-ylbut-2-enoic acid is sourced from PubChem (CID 155608187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).