(2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid

C46H71N3O9 — CID 155122175

IUPAC(2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid
SMILESCCCCCC/C(=C/C(=O)Nc1cc(NC(=O)/C=C(\C(=O)O)C(CCCC)CCCC)cc(NC(=O)/C=C(\C(=O)O)C(CCCCCC)CCCCCC)c1)C(=O)O
InChIInChI=1S/C46H71N3O9/c1-6-11-16-19-24-34(25-20-17-12-7-2)40(46(57)58)32-43(52)49-38-29-36(47-41(50)27-35(44(53)54)26-21-18-13-8-3)28-37(30-38)48-42(51)31-39(45(55)56)33(22-14-9-4)23-15-10-5/h27-34H,6-26H2,1-5H3,(H,47,50)(H,48,51)(H,49,52)(H,53,54)(H,55,56)(H,57,58)/b35-27-,39-31-,40-32-
InChIKeyZLSGRBWXCMQATG-FXTQWVACSA-N
MW810.09 g/mol
LogP11.06
Rot. Bonds32

About (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid

(2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid (PubChem CID 155122175) has the molecular formula C46H71N3O9 and a molecular weight of 810.09 g/mol. Its IUPAC name is (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid
PubChem CID155122175
Molecular FormulaC46H71N3O9
Molecular Weight810.09 g/mol
Exact Mass809.52
IUPAC Name(2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid
SMILESCCCCCC/C(=C/C(=O)Nc1cc(NC(=O)/C=C(\C(=O)O)C(CCCC)CCCC)cc(NC(=O)/C=C(\C(=O)O)C(CCCCCC)CCCCCC)c1)C(=O)O
InChIInChI=1S/C46H71N3O9/c1-6-11-16-19-24-34(25-20-17-12-7-2)40(46(57)58)32-43(52)49-38-29-36(47-41(50)27-35(44(53)54)26-21-18-13-8-3)28-37(30-38)48-42(51)31-39(45(55)56)33(22-14-9-4)23-15-10-5/h27-34H,6-26H2,1-5H3,(H,47,50)(H,48,51)(H,49,52)(H,53,54)(H,55,56)(H,57,58)/b35-27-,39-31-,40-32-
InChIKeyZLSGRBWXCMQATG-FXTQWVACSA-N
XLogP11.06
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.09
LogP ≤ 511.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid?
The IUPAC name of (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid (CID 155122175) is (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid.
What is the SMILES notation for (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid?
The canonical SMILES for (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid is CCCCCC/C(=C/C(=O)Nc1cc(NC(=O)/C=C(\C(=O)O)C(CCCC)CCCC)cc(NC(=O)/C=C(\C(=O)O)C(CCCCCC)CCCCCC)c1)C(=O)O.
What is the InChIKey of (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid?
The InChIKey is ZLSGRBWXCMQATG-FXTQWVACSA-N. The full InChI is InChI=1S/C46H71N3O9/c1-6-11-16-19-24-34(25-20-17-12-7-2)40(46(57)58)32-43(52)49-38-29-36(47-41(50)27-35(44(53)54)26-21-18-13-8-3)28-37(30-38)48-42(51)31-39(45(55)56)33(22-14-9-4)23-15-10-5/h27-34H,6-26H2,1-5H3,(H,47,50)(H,48,51)(H,49,52)(H,53,54)(H,55,56)(H,57,58)/b35-27-,39-31-,40-32-.
What are the key properties of (2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid?
(2Z)-2-[2-[3-[[(Z)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid has a molecular weight of 810.09 g/mol, XLogP of 11.06, 32 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)-4-butyl-3-carboxyoct-2-enoyl]amino]-5-[[(Z)-3-carboxynon-2-enoyl]amino]anilino]-2-oxoethylidene]-3-hexylnonanoic acid is sourced from PubChem (CID 155122175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).